3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid

• ChemBase编号: 10140
• 分子式: C15H13NO3
• 平均质量: 255.26862
• 单一同位素质量: 255.08954328
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H13NO3/c17-13(18)7-6-12-9-11-4-1-3-10-5-2-8-16(14(10)11)15(12)19/h1,3-4,6-7,9H,2,5,8H2,(H,17,18)/b7-6+
• InChIKey: JXLXOIXOMHOAGJ-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid; (2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid; (2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
• IUPAC传统名: 3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid; (2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid; (2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid
• 别名: (2E)-3-(5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-6-yl)acrylic acid; 3-(2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizin-6-yl)-(2E)-propenoic acid; (E)-3-(3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinolin-2-yl)acrylic acid

登记号

• CAS号: 386715-44-2
• MDL号: MFCD01567779
• PubChem SID: 160973447
• PubChem CID: 5702810

理论计算性质

• Acid pKa: 4.321402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7033788
• LogD (pH = 7.4): -1.0393863
• Log P: 1.9079351
• 摩尔折射率: 72.6235 cm^3
• 极化性: 26.742714 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >255°C(dec); >255(dec.)°C

安全信息

• 保存注意事项: Flammable
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds