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2,2-二甲基环戊烷-1,3-二酮 | 3883-58-7

中文名称
2,2-二甲基环戊烷-1,3-二酮
中文别名
2,2-二甲基-1,3-环戊二酮
英文名称
2,2-dimethylcyclopentane-1,3-dione
英文别名
2,2-Dimethyl-1,3-cyclopentanedione
2,2-二甲基环戊烷-1,3-二酮化学式
CAS
3883-58-7
化学式
C7H10O2
mdl
MFCD00074900
分子量
126.155
InChiKey
VXVZVJNSRQRUTI-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    46-47 °C
  • 沸点:
    213.4±23.0 °C(Predicted)
  • 密度:
    1.050±0.06 g/cm3(Predicted)
  • 稳定性/保质期:
    存在于主流烟气中。

计算性质

  • 辛醇/水分配系数(LogP):
    0.6
  • 重原子数:
    9
  • 可旋转键数:
    0
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.714
  • 拓扑面积:
    34.1
  • 氢给体数:
    0
  • 氢受体数:
    2

安全信息

  • 海关编码:
    2914299000
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H315,H319,H335
  • 储存条件:
    存储于室温且保持在惰性气体中

SDS

SDS:c8bc8682928308372ef8f491055540fb
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上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

点击查看最新优质反应信息

文献信息

  • 10,10-dialkyl prostanoic acid derivatives as agents for lowering intraocular pressure
    申请人:Allergan, Inc.
    公开号:US20040235958A1
    公开(公告)日:2004-11-25
    The present invention provides a method of treating ocular hypertension or glaucoma which comprises administering to an animal having ocular hypertension or glaucoma therapeutically effective amount of a compound represented by the general formula I; 1 wherein the dashed line indicates the presence or absence of a bond, the hatched wedge indicates the &agr; (down) configuration, and the solid triangle indicates the &bgr; (up) configuration; B is a single, double, or triple covalent bond; n is 0-6; X is CH 2 , S or O; Y is any pharmaceutically acceptable salt of CO 2 H, or CO 2 R, CONR 2 , CONHCH 2 CH 2 OH, CON(CH 2 CH 2 OH) 2 ,CH 2 OR, P(O)(OR) 2 , CONRSO 2 R, SONR 2 , or 2 R is H, C 1-6 alkyl or C 2-6 alkenyl; R 2 and R 3 are C 1-6 linear alkyl which may be the same or different, and may be bonded to each other such that they form a ring incorporating the carbon to which they are commonly attached; R 4 is hydrogen, R, C(═O)R, or any group that is easily removed under physiological conditions such that R 4 is effectively hydrogen; R 5 is hydrogen or R; R 6 is i) hydrogen; ii) a linear or branched hydrocarbon containing between 1 and 8 carbon atoms, which may contain one or more double or triple bonds, or oxygen or halogen derivatives of said hydrocarbon, wherein 1-3 carbon or hydrogen atoms may be substituted by O or a halogen; or iii) aryloxy, heteroaryloxy, C 3-8 cycloalkyloxy, C 3-8 cycloalkyl, C 6-10 aryl or C 3-10 heteroaryl, wherein one or more carbons is substituted with N, O, or S; and which may contain one or more substituents selected from the group consisting of halogen, trihalomethyl, cyano, nitro, amino, hydroxy, C 6-10 aryl, C 3-10 heteroaryl, aryloxy, heteroaryloxy, C 1-6 alkyl, OR, SR, and SO 2 R. Some of the compounds of the present invention and some of their methods of preparation are also novel an nonobvious.
    本发明提供了一种治疗眼压增高或青光眼的方法,包括向患有眼压增高或青光眼的动物施用一定治疗有效量的一种由通式I表示的化合物; 1 其中虚线表示键的存在或不存在,斜线表示α(向下)构型,实心三角形表示β(向上)构型; B是单键、双键或三键; n为0-6; X为CH 2 、S或O; Y为CO 2 H、CO 2 R、CONR 2 、CONHCH 2 CH 2 OH、CON(NHCH 2 CH 2 OH) 2 、CH 2 OR、P(O)(OR) 2 、CONRSO 2 R、SONR 2 或 2 R为H、C 1-6 烷基或C 2-6 烯基; R 2 和R 3 为C 1-6 线性烷基,可以相同也可以不同,并且可以相互连接以形成包含它们通常连接的碳的环; R 4 为氢、R、C(═O)R或在生理条件下易于去除的任何基团,使得R 4 有效地为氢; R 5 为氢或R; R 6 为 i) 氢; ii) 包含1至8个碳原子的线性或支链烃基,可以含有一个或多个双键或三键,或者所述烃基的氧或卤素衍生物,其中1-3个碳或氢原子可以被O或卤素取代;或 iii) 芳氧基、杂芳氧基、C 3-8 环烷氧基、C 3-8 环烷基、C 6-10 芳基或C 3-10 杂芳基,其中一个或多个碳被N、O或S取代;并且可以含有从卤素、三卤甲基、氰基、硝基、氨基、羟基、C 6-10 芳基、C 3-10 杂芳基、芳氧基、杂芳氧基、C 1-6 烷基、OR、SR和SO 2 R组成的取代基中选择的一个或多个取代基。 本发明的一些化合物及其制备方法也是新颖且非显而易见的。
  • Two-Carbon Ring-Enlargement of Cyclic 1,3-Diketones to Cyclic 1,5-Diketones
    作者:Jun-ichi Matsuo、Shumpei Kanaya、Yuta Asaji、Tomoyuki Yoshimura
    DOI:10.1055/s-0040-1707862
    日期:2020.7
    3-Hydroxy-3-vinylcycloalkanones, which were prepared from the corresponding cyclic 1,3-diketones by mono-vinylation, were rearranged to two-carbon ring enlarged cyclic 1,5-diketones by treatment with a catalytic amount of potassium tert-butoxide.
    3-羟基-3-乙烯基环烷酮是由相应的环状 1,3-二酮通过单乙烯基化制备的,通过用催化量的叔丁醇钾处理重排为双碳环扩大的环状 1,5-二酮.
  • 10,10-DIALKYL PROSTANOIC ACID DERIVATIVES AS AGENTS FOR LOWERING INTRAOCULAR PRESSURE
    申请人:Allergan, Inc.
    公开号:US20040157901A1
    公开(公告)日:2004-08-12
    The present invention provides a method of treating ocular hypertension or glaucoma which comprises administering to an animal having ocular hypertension or glaucoma therapeutically effective amount of a compound represented by the general formula I; 1 wherein the dashed line indicates the presence or absence of a bond, the hatched wedge indicates the &agr; (down) configuration, and the solid triangle indicates the &bgr; (up) configuration; B is a single, double, or triple covalent bond; n is 0-6; X is CH 2 , S or O; Y is any pharmaceutically acceptable salt of CO 2 H, or CO 2 R, CONR 2 , NHCH 2 CH 2 OH, N(CH 2 CH 2 OH) 2 , CH 2 OR, P(O)(OR) 2 , CONRSO 2 R, SONR 2 , or 2 R is H, C 1-6 alkyl or C 2-6 alkenyl; R 2 and R 3 are C 1-6 linear alkyl which may be the same or different, and may be bonded to each other such that they form a ring incorporating the carbon to which they are commonly attached; R 4 is hydrogen, R, C(═O)R, or any group that is easily removed under physiological conditions such that R 4 is effectively hydrogen; R 5 is hydrogen or R; R 6 is iv) hydrogen; v) a linear or branched hydrocarbon containing between 1 and 8 carbon atoms, which may contain one or more double or triple bonds, or oxygen or halogen derivatives of said hydrocarbon, wherein 1-3 carbon or hydrogen atoms may be substituted by O or a halogen; or vi) aryloxy, heteroaryloxy, C 3-8 cycloalkyloxy, C 3-8 cycloalkyl, C 6-10 aryl or C 3-10 heteroaryl, wherein one or more carbons is substituted with N, O, or S; and which may contain one or more substituents selected from the group consisting of halogen, trihalomethyl, cyano, nitro, amino, hydroxy, C 6-10 aryl, C 3-10 heteroaryl, aryloxy, heteroaryloxy, C 1-6 alkyl, OR, SR, and SO 2 R. Some of the compounds of the present invention and some of their methods of preparation are also novel an nonobvious.
    本发明提供了一种治疗眼压增高或青光眼的方法,包括向患有眼压增高或青光眼的动物施用一定治疗剂量的一种由通用式I表示的化合物; 1 其中虚线表示键的存在或不存在,斜线表示α(向下)构型,实心三角形表示β(向上)构型; B是单键,双键或三键; n为0-6; X为CH 2 ,S或O; Y为CO 2 H的任何药用可接受盐,或CO 2 R,CONR 2 ,NHCH 2 CH 2 OH,N(CH 2 CH 2 OH) 2 ,CH 2 OR,P(O)(OR) 2 ,CONRSO 2 R,SONR 2 ,或 2 R为H,C 1-6 烷基或C 2-6 烯基; R 2 和R 3 为C 1-6 线性烷基,可以相同也可以不同,并且可以相互连接以形成包含它们通常连接的碳的环; R 4 为氢,R,C(═O)R,或在生理条件下易于去除的任何基团,使得R 4 有效地为氢; R 5 为氢或R; R 6 为 iv)氢; v)含有1至8个碳原子的线性或支链烃,可以含有一个或多个双键或三键,或所述烃的氧或卤素衍生物,其中1-3个碳或氢原子可以被O或卤素取代;或 vi)芳氧基,杂芳氧基,C 3-8 环烷氧基,C 3-8 环烷基,C 6-10 芳基或C 3-10 杂芳基,其中一个或多个碳被N,O或S取代;并且可以含有从卤素,三卤甲基,氰基,硝基,氨基,羟基,C 6-10 芳基,C 3-10 杂芳基,芳氧基,杂芳氧基,C 1-6 烷基,OR,SR和SO 2 R组成的取代基中选择的一个或多个取代基。 本发明的一些化合物及其制备方法也是新颖且非显而易见的。
  • Methods of treating soft tissue defects
    申请人:Allergan, Inc.
    公开号:US09334262B2
    公开(公告)日:2016-05-10
    The specification discloses compositions and methods for treating a soft tissue defect of an individual.
    该规范披露了治疗个体软组织缺陷的组合物和方法。
  • Treatment of inflammatory bowel disease
    申请人:Donde Yariv
    公开号:US20050164992A1
    公开(公告)日:2005-07-28
    Disclosed herein is a method comprising administering a compound to a mammal suffering from an inflammatory bowel disease for the treatment of said disease, said compound having a structure according to Formula I wherein X, Y, B, R 2 , R 3 , R 4 , R 5 , R 6 and n have the meanings found herein.
    本文揭示了一种方法,包括向患有炎症性肠病的哺乳动物施用一种化合物以治疗该疾病,所述化合物具有根据式I的结构 其中X、Y、B、R2、R3、R4、R5、R6和n具有本文中所述的含义。
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表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
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mass
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  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
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Assign
Shift(ppm)
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测试频率
样品用量
溶剂
溶剂用量
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