(2E)-3-{2-chloroimidazo[1,2-a]pyridin-3-yl}prop-2-enoic acid

• ChemBase ID: 114861
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n1c(c(n2c1cccc2)/C=C/C(=O)O)Cl
• Canonical SMILES: OC(=O)/C=C/c1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C10H7ClN2O2/c11-10-7(4-5-9(14)15)13-6-2-1-3-8(13)12-10/h1-6H,(H,14,15)/b5-4+
• InChIKey: CPOFUPGJZDFDDC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{2-chloroimidazo[1,2-a]pyridin-3-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{2-chloroimidazo[1,2-a]pyridin-3-yl}prop-2-enoic acid
• Synonyms: (2E)-3-(2-Chloroimidazo[1,2-a]pyridin-3-yl)acrylic acid; 3-(2-Chloro-imidazo[1,2-a]pyridin-3-yl)-acrylic acid

Database IDs

• MDL Number: MFCD06336113
• PubChem SID: 162099947
• PubChem CID: 2118141

CALCULATED PROPERTIES

• Acid pKa: 3.0913699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1733775
• LogD (pH = 7.4): -1.6383457
• Log P: 0.6470055
• Molar Refractivity: 58.6819 cm^3
• Polarizability: 21.158438 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Partition Coefficient: 2.031
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%; 95+%