indolizine-2-carboxylic acid

• ChemBase ID: 273982
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(cn2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2n(c1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-8-3-1-2-4-10(8)6-7/h1-6H,(H,11,12)
• InChIKey: QSJHENXHFPTGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: indolizine-2-carboxylic acid
• IUPAC Traditional name: indolizine-2-carboxylic acid
• Synonyms: indolizine-2-carboxylic acid

Database IDs

• CAS Number: 3189-48-8
• MDL Number: MFCD00266289
• PubChem SID: 164329892
• PubChem CID: 595143

CALCULATED PROPERTIES

• Acid pKa: 3.5576909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6688047
• LogD (pH = 7.4): -2.0899978
• Log P: 1.2673427
• Molar Refractivity: 45.3969 cm^3
• Polarizability: 17.178253 Å^3
• Polar Surface Area: 41.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.504

Product Information

• Purity: 95%; 98%