4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-2,3-didehydro-D-arabino-heptononitrile | 120085-62-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-2,3-didehydro-D-arabino-heptononitrile
• 英文别名: 4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-D-arabino-hept-2-enononitrile；4,5,7-tri-O-acetyl-2,6-anhydro-3-deoxy-D-arabino-hept-2-enonitrile；3,4,6-tri-O-acetyl-1-cyano-D-glucal；[(2R,3S,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• CAS: 120085-62-3
• 化学式: C₁₃H₁₅NO₇
• 分子量: 297.265
• InChiKey: OPOUWJFXZRRHOV-UPJWGTAASA-N

物化性质

• 沸点：
  397.8±42.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 安全说明：
  S24/25

SDS

Name:	4 5 7-Tri-O-acetyl-2 6-anhydro-3-deoxy-D-a rabino-hept-2-enononitrile Material Safety Data Sheet
Synonym:
CAS:	120085-62-3

Section 1 - Chemical Product MSDS Name:4 5 7-Tri-O-acetyl-2 6-anhydro-3-deoxy-D-a rabino-hept-2-enononitrile Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
120085-62-3	4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy		unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 120085-62-3: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid or liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C13H15NO7
Molecular Weight: 297.26

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 120085-62-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-D-a rabino-hept-2-enononitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 120085-62-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 120085-62-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 120085-62-3 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-2,3-didehydro-D-arabino-heptononitrile 在 platinum(IV) oxide 、 palladium on activated charcoal 吡啶 、 sodium azide 、 氢气 、 sodium methylate 、 氯化铵 作用下， 以 吡啶 、 甲醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 25.0~70.0 ℃ 、101.33 kPa 条件下， 反应 55.0h， 生成
  参考文献：
  名称：

  Buchanan, J. Grant; Clelland, Andrew P. W.; Johnson, Trevor, Journal of the Chemical Society. Perkin transactions I, 1992, # 20, p. 2593 - 2602

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3,4,6-tetra-O-acetyl-β-D-mannopyranosyl cyanide 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以60%的产率得到4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-2,3-didehydro-D-arabino-heptononitrile
  参考文献：
  名称：

  Buchanan, J. Grant; Clelland, Andrew P. W.; Johnson, Trevor, Journal of the Chemical Society. Perkin transactions I, 1992, # 20, p. 2593 - 2602

  摘要：

  DOI：

文献信息

• A novel chemical synthesis of a 3-deoxy-?-arabino-heptulosonic acid 7-phosphate (DAHP) derivative and its 2-deoxy analogue
  作者：J Młynarski

  DOI：10.1016/s0008-6215(96)00227-3

  日期：1996.12.13
• Synthesis of glycosidic and 2-deoxyglycosidie ortholactonesfrom 1-bromoglycosyl cyanides
  作者：J. Grant Buchanan、Andrew P.W Clelland、Richard H Wightman、Trevor Johnson、Robert A.C. Rennie

  DOI：10.1016/s0008-6215(92)84252-n

  日期：1992.12
• Substituted glycals as probes of glycosidase mechanisms
  作者：Ellen C.K. Lai、Sandra A. Morris、Ian P. Street、Stephen G. Withers

  DOI：10.1016/s0968-0896(96)00175-7

  日期：1996.11

  D-Glucal and a series of substituted derivatives have been tested as substrates, inhibitors and inactivators of the Agrobacterium faecalis beta-glucosidase in order to probe structure/function relationships in this enzyme. D-Glucal is shown to be a substrate (k(cat)=2.3 min(-1), K-m=0.85 mM) undergoing hydration with stereospecific protonation from the alpha-face to yield 2-deoxy-beta-D-glucose. 1-Methyl-D-glucal surprisingly serves as only a poor substrate (k(cat)=0.056 min(-1), K-m=57 mM), also undergoing protonation from the alpha-face. 2-Fluoro-D-glucal, however, is completely inert, as a result of inductive destabilisation of the oxocarbenium ion-like transition state for protonation, and functions only as a relatively weak (K-i = 24 mM) inhibitor. Similar behaviour was seen with almond beta-glucosidase and yeast alpha-glucosidase and for the interaction of 2-fluoro-D-galactal with Escherichia coli beta-galactosidase. A series of of alpha,beta-unsaturated glucal derivatives was also synthesised and tested as potential substrates, inhibitors or inactivators of A. faecalis beta-glucosidase. Of these only 1-nitro-D-glucal functioned as a time dependent, irreversible inactivator (k(i)=0.011 min(-1), K-i=5.5 mM), presumably acting as a Michael acceptor. Electrospray mass spectrometric analysis revealed mutliple labeling of the enzyme by this inactivator, lessening its usefulness as an affinity label. Less reactive Michael acceptor glycals which might have been more specific (1-cyano-, 2-cyano-, 1-carboxylic acid, 1-carboxylic acid methyl ester) unfortunately did not function as inactivators or substrates, only as relatively weak reversible inhibitors (K-i=3-96 mM). Copyright (C) 1996 Elsevier Science Ltd
• Somsak, Laszlo; Bajza, Istvan; Batta, Gyula, Liebigs Annalen der Chemie, 1990, # 12, p. 1265 - 1268
  作者：Somsak, Laszlo、Bajza, Istvan、Batta, Gyula

  DOI：——

  日期：——
• SOMSAK, LASZLO;BAJZA, ISTVAN;BATTA, GYULA, LIEBIGS ANN. CHEM.,(1990) N2, C. 1265-1268
  作者：SOMSAK, LASZLO、BAJZA, ISTVAN、BATTA, GYULA

  DOI：——

  日期：——