异喹啉-3-甲酸 | 6624-49-3

中文名称:异喹啉-3-甲酸
英文名称:Isoquinoline-3-carboxylic Acid
CAS No.:6624-49-3
分子式:C10H7NO2 分子量:173.1681
湖北齐飞医药化工有限公司
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名称和标识符
  • MDL:MFCD00075137
  • InChIKey:KVMMIDQDXZOPAB-UHFFFAOYSA-N
  • Inchi:1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
  • SMILES:O([H])C(C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2C([H])=N1)=O
中文别名
  • 异喹啉-3-甲酸
  • 3-羧酸异喹啉
  • 3-异喹啉甲酸
英文别名
  • Isoquinoline-3-carboxylic acid
  • 3-Isoquinolinecarboxylic acid
  • Isoquinoline-3-carboxylic acid hydrate
  • 3-Acetylisoquinoline
  • 3-Carboxyisoquinoline
  • AC1L3YTS
  • Isochinolin-3-carbonsaeure
  • Maybridge1_002411
  • PubChem16889
  • SBB066321
  • SureCN155043
  • 3-Isoquinaldic acid
  • NSC 53385
  • 3-Isoquinoline carboxylic acid
  • NG3LB0ST2P
  • MLS002667594
  • Oprea1_710329
  • isoquinoline-3-caboxylic acid
  • KSC217C5F
  • DivK1c_001163
  • isoquinoline 3-carboxylic acid
  • isoquinoline -3-carboxylic acid
  • KVMMIDQDXZOPAB-UHFFFAOYSA-
  • isoquinoline-3-carboxylic acid
  • HMS3079A10
  • NSC-53385
  • AM20070121
  • Isoquinoline-3-carboxylic Acid
  • CDS1_000123
  • SY017966
  • SCHEMBL155043
  • SMR001557357
  • AC-7698
  • F0001-1765
  • KVMMIDQDXZOPAB-UHFFFAOYSA-N
  • 6624-49-3
  • Q27454776
  • UNII-NG3LB0ST2P
  • NSC53385
  • AKOS004118055
  • FS-2577
  • isoquinoline-3-carboxylic acid (MB61-3)
  • CHEMBL1728638
  • Z1198150075
  • DTXSID80919666
  • EN300-114923
  • BDBM105186
  • CS-D0699
  • FT-0600501
  • SDCCGMLS-0065934.P001
  • A8945
  • W-203453
  • 3-Isoquinolinecarboxylic acid, AldrichCPR
  • I0509
  • InChI=1/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
  • AB02856
  • MFCD00075137
计算特性
  • 精确分子量:173.04771
  • 氢键供体数量:1
  • 氢键受体数量:3
  • 可旋转化学键数量:1
  • 同位素质量:173.048
  • 重原子数量:13
  • 复杂度:205
  • 同位素原子数量:0
  • 确定原子立构中心数量:0
  • 不确定原子立构中心数量:0
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):2
  • 互变异构体数量:
  • 表面电荷:0
  • 拓扑分子极性表面积:50.2
实验特性
  • LogP:1.93300
  • PSA:50.19
  • 沸点:366.4°C at 760 mmHg
  • 熔点:166-167 ºC
  • 闪点:175.4ºC
  • 密度:1.339 g/cm3
专业数据库参考
参考资料
  • Beilstein:I177102
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