6052-68-2 (2,3,4,9-四氢-1H-beta-咔啉-3-羧酸,1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid)

CAS号:
6052-68-2
中文名称:
2,3,4,9-四氢-1H-beta-咔啉-3-羧酸
英文名称:
1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
分子式:
C12H12N2O2
分子量:
216.235882759094
植物源:

2,3,4,9-四氢-1H-beta-咔啉-3-羧酸(6052-68-2)名称与标识符

名称

中文别名:
2,3,4,9-四氢-1H-beta-咔啉-3-甲酸;2,3,4,9-四氢-1H-beta-咔啉-3-羧酸;1,2,3,4-四氢吡啶并[3,4-b]吲哚-3-羧酸;2,3,4,9-四氢-1H-吡啶并[3,4-b]吲哚-3-羧酸;
英文别名:
2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;1H-Pyrido[3,4-b]indole-3-carboxylicacid, 2,3,4,9-tetrahydro-;2,3,4,9-TETRAHYDRO-1H-Å-CARBOLINE-3-CARBOXYLIC ACID;2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylic acid;DL-1,2,3,4-Tetrahydro-3-carboxy-2-carboline;NSC 96912;Tpi;dl-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid;2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid;1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid;1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;Tetrahydro-beta-carboline-3-carboxylic acid;FSNCEEGOMTYXKY-UHFFFAOYSA-N;L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;1H-pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-;Maybridge1_002151;1,2,3,4-tetrahydrobeta-carboline-3-carboxyl;MFCD00272641;FT-0651519;InChI=1/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16);Carboline base + 4H, carboxylic acid;ChemDiv1_000471;2,3,4,9-TETRAHYDRO-1H-b-CARBOLINE-3-CARBOXYLIC ACID;FT-0705298;CCRIS 6486;6052-68-2;Z56762879;NS00098076;1,2,3,4-tetrahydro-pyrido[3,4-b]indole-3-carboxylic acid;UNII-CK2W5X3J2K;HMS547J17;FT-0651518;(-)-3-Carboxy-1,2,3,4-tetrahydro-beta-carboline;MFCD00204332;CBDivE_005090;AF-399/25070003;AKOS000273957;DTXSID401032096;MS-1161;(3RS)-1,2,3,4-TETRAHYDRO-9H-.BETA.-CARBOLINE-3-CARBOXYLIC ACID;CCG-41295;.beta.-Carbocine-3-carboxylic acid;NSC96912;1H-Pyrido(3,4-b)indole-3-carboxylic acid, 2,3,4,9-tetrahydro-;Q27163087;(+/-)-1,2,3,4-TETRAHYDRO-3-CARBOXY-2-CARBOLINE;SY064539;EU-0001445;F0037-1026;(3RS)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid;SR-01000399955;BB 0218166;CS-0020443;NSC-96912;CHEMBL149177;3-Carboxy-1,2,3,4-tetrahydro-beta-carboline;SB45333;CK2W5X3J2K;SY025587;SR-01000399955-2;CHEBI:91151;2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylicacid;SCHEMBL416558;AM83757;3-Carboxy-1,2,3,4-tetrahydro-2-carboline;SDCCGMLS-0065883.P001;CBDivE_002277;N-ACETYLTRYPTOPHAN IMPURITY H [EP IMPURITY];H-D-Tpi-OH;D-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;D-Tryptoline-3-carboxylic acid;D-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid;HMS588F09;D-1,2,3,4-tetrahydronorharmane-3-carboxylicacid;H-Tpi-OH;L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;L-Tryptoline-3-carboxylic acid;L-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid;DL-Tpi-OH;AKOS016038051;FSNCEEGOMTYXKY-UHFFFAOYSA-;TRYPTOPHAN IMPURITY H [EP IMPURITY];2,3,4,9-Tetrahydro-1H-ss-carboline-3-carboxylic acid;SR-01000399955-1;2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid #;EN300-111082;STK387520;DB-025745;

标识符

MDL:
MFCD00204332
InChIKey:
FSNCEEGOMTYXKY-UHFFFAOYSA-N
Inchi:
1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
SMILES:
OC(C1CC2C3C=CC=CC=3NC=2CN1)=O

2,3,4,9-四氢-1H-beta-咔啉-3-羧酸(6052-68-2)物化性质

实验特性

  • PSA : 65.12
  • 折射率 : 1.692
  • 沸点 : 485°C at 760 mmHg
  • 熔点 : 302.2-304.6 ºC
  • 闪点 : 247.1°C
  • 溶解度 : 微溶 (6.1 g/L) (25 ºC),
  • 密度 : 1.377±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 216.08996
  • 氢键供体数量 : 3
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 216.09
  • 重原子数量 : 16
  • 复杂度 : 295
  • 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 : 1
  • 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) : -1.2
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 65.099

2,3,4,9-四氢-1H-beta-咔啉-3-羧酸(6052-68-2)国际标准相关数据

EINECS:
6486

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2,3,4,9-四氢-1H-beta-咔啉-3-羧酸(6052-68-2)参考资料

Reaxys RN:
PubChem CID: