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 ID: 10140
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: (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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.321402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7033788
• LogD (pH = 7.4): -1.0393863
• Log P: 1.9079351
• Molar Refractivity: 72.6235 cm^3
• Polarizability: 26.742714 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >255°C(dec); >255(dec.)°C

Safety Information

• Storage Warning: Flammable
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds