4-仲丁基苯胺 | 30273-11-1

• 物质功能分类: 化学试剂 - 有机试剂 - 胺盐（铵盐）
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-仲丁基苯胺
• 中文别名: 对仲丁基苯胺；4-(1-甲丙基)苯胺；N-仲丁基苯胺
• 英文名称: 4-sec-butylaniline
• 英文别名: p-sec-butylaniline；4-butan-2-ylaniline
• CAS: 30273-11-1
• 化学式: C₁₀H₁₅N
• mdl: MFCD00010223
• 分子量: 149.236
• InChiKey: NVVVQTNTLIAISI-UHFFFAOYSA-N

物化性质

• 熔点：
  1.08°C (estimate)
• 沸点：
  244-245 °C727 mm Hg(lit.)
• 密度：
  0.977 g/mL at 25 °C(lit.)
• 闪点：
  226 °F
• 稳定性/保质期：
  • 如果按照规定使用和储存，则不会分解，也没有已知的危险反应。
  • 它存在于主流烟气中。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  请将贮藏器密封保存，并存放在阴凉干燥处。同时，确保工作环境有良好的通风或排气设施。

SDS

4-sec-Butylaniline Revision number: 1
SAFETY DATA SHEET

---

Section 1. BASE INFORMATION
Product name: 4-sec-Butylaniline

Revision number: 1

---

Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Category 3
Acute toxicity (Oral)
Acute toxicity (Dermal) Category 3
Category 3
Acute toxicity (Inhalation)
Skin corrosion/irritation Category 2
Category 2A
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements
Pictograms or hazard symbols
Signal word Danger
Hazard statement Toxic by inhalation, in contact with skin and if swallowed
Causes skin irritation
Causes serious eye irritation
Precautionary statements
[Prevention] Avoid breathing.
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
[Response]
breathing. Call a POISON CENTER or doctor/physician.
IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse
mouth.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Remove/Take off immediately all contaminated clothing.
Wash contaminated clothing before reuse.
Call a POISON CENTER or doctor/physician if you feel unwell.
4-sec-Butylaniline

---

Section 2. HAZARDS IDENTIFICATION
[Storage] Store in a well-ventilated place. Keep container tightly closed.
Store locked up.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Component(s): 4-sec-Butylaniline
>97.0%(GC)
Percent:
CAS Number: 30273-11-1
Chemical Formula: C10H15N

---

Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Call a POISON CENTER or doctor/physician.
Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
Skin contact:
soap and water. Call a POISON CENTER or doctor/physician.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Immediately call a POISON CENTER or doctor/physician. Rinse mouth.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

---

Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, carbon dioxide.
media:
Extinguishing media not to Water (It may scatter and spread fire.)
be used:
Specific hazards: Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
Specific methods: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

---

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use extra personal protective equipment (self-contained breathing apparatus). Keep
protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.

---

Section 7. HANDLING AND STORAGE
Handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapor or mist. Wash hands and face thoroughly after handling.
Use a closed system if possible. Use a ventilation, local exhaust if vapor or aerosol
will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
4-sec-Butylaniline

---

Section 7. HANDLING AND STORAGE
Storage
Keep container tightly closed. Store in a cool, dark and well-ventilated place.
Storage conditions:
Store under inert gas.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Law is followed.
Packaging material:

---

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
air respirator, etc. Use respirators approved under appropriate government standards
and follow local and national regulations.
Hand protection: Impervious gloves.
Eye protection: Safety goggles. A face-shield, if the situation requires.
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Liquid
Physical state (20°C):
Form: clear
Color: Very pale yellow - Yellow
Odor: No data available
pH: No data available
Melting point/freezing point:No data available
Boiling Point/Range: 238 °C
Flash Point: 107°C
Explosive limits
Lower: No data available
Upper: No data available
Density: 0.94
Solubility: No data available

---

Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Stability:
Reactivity: No special reactivity has been reported.
Air-sensitive
Conditions to avoid:
Incompartible materials: oxidizing agents
Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
Products:

---

Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

---

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
No data available
Crustacea:
Algae: No data available
4-sec-Butylaniline

---

Section 12. ECOLOGICAL INFORMATION
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobillity in soil
log Pow: No data available
No data available
Soil adsorption (Koc):
Henry's Law No data available
constant(PaM3/mol):

---

Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

---

Section 14. TRANSPORT INFORMATION
Hazards Class: 6.1: Toxic substance.
2810
UN-No:
Proper shipping name: Toxic liquid, organic, n.o.s.
III
Packing group:

---

Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26,
2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
prescribed.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

制备方法

由对仲丁基硝基苯经还原制得。

合成制备方法

同样地，由对仲丁基硝基苯经还原制得。

用途简介

目前没有具体提及该物质的具体用途。

反应信息

• 作为反应物：
  描述：

  4-仲丁基苯胺 在 Ra-Ni ammonium hydroxide 、 氢气 、 sodium hydrogensulfite 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 25.0~60.0 ℃ 、344.73 kPa 条件下， 反应 1.0h， 生成 N'-(4-butan-2-ylphenyl)ethane-1,2-diamine
  参考文献：
  名称：

  Design, Synthesis, and Pharmacological Evaluation of Conformationally Constrained Analogues of N,N‘-Diaryl- and N-Aryl-N-aralkylguanidines as Potent Inhibitors of Neuronal Na⁺ Channels

  摘要：

  In the present investigation, the rationale for the design, synthesis, and biological evaluation of potent inhibitors of neuronal Nai channels is described. N,N'-Diaryl- and N-aryl-N-aralkylguanidine templates were locked in conformations mimicking the permissible conformations of the flexible diarylguanidinium ion (AS(+), AA(+), SS+). The resulting set of constrained guanidines termed "lockamers" (cyclophane, quinazoline, aminopyrimidazolines, aminoimidazolines azocino- and tetrahydroquinolinocarboximidamides) was examined for neuronal Na+ channel blockade properties. Inhibition of [C-14]guanidinium ion influx in CHO cells expressing type IIA Na+ channels showed that the aminopyrimidazoline 9b and aminoimidazoline 9d, compounds proposed to lock the N,N'-diarylguanidinium in an SS+ conformation, were the most potent Na+ channel blockers with IC50's of 0.06 mu M, a value 17 times lower than that of the parent flexible compound 18d. The rest of the restricted analogues with 4-p-alkyl substituents retained potency with IC50 values ranging between 0.46 and 2.9 mu M. Evaluation in a synaptosomal Ca-45(2+) influx assay showed that 9b did not exhibit high selectivity for neuronal Na+ vs Ca2+ channels. The retention of significant neuronal Na+ blockade in all types of semirigid conformers gives evidence for a multiple mode of binding in this class of compounds and can possibly be attributed to a poor structural specificity of the site(s) of action. Compound 9b was also found to be the most active compound in vivo based on the high level of inhibition of seizures exhibited in the DBA/2 mouse model. The pK(a) value of 9b indicates that 9b binds to the channel in its protonated form, and log D vs pH measurements suggest that ion-pair partitioning contributes to membrane transport. This compound stands out as an interesting lead for further development of neurotherapeutic agents.

  DOI：

  10.1021/jm980124a
• 作为产物：
  描述：

  1-仲丁基-4-硝基苯 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 以88%的产率得到4-仲丁基苯胺
  参考文献：
  名称：

  Synthesis and evaluation of 4-alkylanilines as mammary tumor inhibiting aromatase inhibitors

  摘要：

  The 4-alkylanilines 1-20 were synthesized to elucidate the importance of the glutarimide moiety for the aromatase inhibiting activity of aminoglutethimide [3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione, AG], the only non-steroidal aromatase inhibitor which is commercially available at present. The most interesting compounds were the (4-aminophenyl)cycloalkanes 4-6 (4, c-pentyl; 5, c-hexyl; 6, c-heptyl) and the 1-alkyl-1-(4-aminophenyl)cyclohexanes 1-3 (1, CH3; 2, C2H5; 3, n-C3H7). Derivatives 1-6 are stronger inhibitors of human placental aromatase than AG exhibiting relative potencies from 1.5 to 2.7 (AG=1). For selectivity of action, the inhibition of desmolase (cholesterol side chain cleavage enzyme) was determined. Compounds 1-3 showed an inhibition comparable to AG, whereas compounds 4-6 exhibited no effect on desmolase. Being more potent and selective aromatase inhibitors in vitro, compounds 4-6, however, were not superior to AG in vivo, when the reduction of plasma estradiol concentration and the tumor inhibiting activity (PMSG-primed SD rats and DMBA-induced mammary carcinoma of the SD rat, postmenopausal model) were concerned.

  DOI：

  10.1016/0223-5234(92)90188-7

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Design, Synthesis, and Biological Evaluation of New 8-Heterocyclic Xanthine Derivatives as Highly Potent and Selective Human A_2B Adenosine Receptor Antagonists
  作者：Pier Giovanni Baraldi、Mojgan Aghazadeh Tabrizi、Delia Preti、Andrea Bovero、Romeo Romagnoli、Francesca Fruttarolo、Naser Abdel Zaid、Allan R. Moorman、Katia Varani、Stefania Gessi、Stefania Merighi、Pier Andrea Borea

  DOI：10.1021/jm0309654

  日期：2004.3.1

  in radioligand binding assays at human (h) A(1), A(2A), A(2B), and A(3) ARs. We introduced several heterocycles, such as pyrazole, isoxazole, pyridine, and pyridazine, at the 8-position of the xanthine nucleus and we have also investigated different spacers (substituted acetamide, oxyacetamide, and urea moieties) on the heterocycle introduced. Various groups at the 3- and 4-positions of phenylacetamide

  在这里，我们报告8杂环取代的黄嘌呤作为有效和选择性A（2B）腺苷受体拮抗剂的合成。探索了黄嘌呤与重组人A（2B）腺苷受体（ARs）结合在HEK-293细胞（HEK-A（2B））和其他AR亚型中的结构活性关系（SAR）。合成的化合物在纳摩尔浓度范围内显示出A（2B）腺苷受体亲和力，并且在人类（h）A（1），A（2A），A（2B）和A（3）的放射性配体结合测定中评估了良好的选择性水平AR。我们在黄嘌呤核的8位引入了几个杂环，例如吡唑，异恶唑，吡啶和哒嗪，我们还研究了所引入杂环上的不同间隔基（取代的乙酰胺，氧乙酰胺和脲部分）。研究了苯基乙酰胺部分的3位和4位上的各种基团。这项研究使我们能够确定衍生物2-（3,4-二甲氧基苯基）-N- [5-（2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin- 8-基）-1-甲基-1H-吡唑-3-基]乙酰胺（29<