(2E)-3-(quinolin-2-yl)prop-2-enoic acid

• ChemBase ID: 113392
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c2c(ccc1/C=C/C(=O)O)cccc2
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H9NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-8H,(H,14,15)/b8-7+
• InChIKey: QHJIDQGIAPCVMU-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(quinolin-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(quinolin-2-yl)prop-2-enoic acid
• Synonyms: (E)-3-Quinolin-2-yl-acrylic acid; 3-Quinolin-2-yl-acrylic acid

Database IDs

• CAS Number: 81124-50-7
• MDL Number: MFCD00182035
• PubChem SID: 162098885
• PubChem CID: 712919

CALCULATED PROPERTIES

• Acid pKa: 3.4638858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3103242
• LogD (pH = 7.4): -0.40759072
• Log P: 2.0415127
• Molar Refractivity: 56.5341 cm^3
• Polarizability: 22.824474 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Partition Coefficient: 2.39
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds