7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid

• ChemBase ID: 248256
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c2n(c(=O)cc1O)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)cc(=O)n2c1CCC2
• InChI: InChI=1S/C9H9NO4/c11-6-4-7(12)10-3-1-2-5(10)8(6)9(13)14/h4,11H,1-3H2,(H,13,14)
• InChIKey: UXOJMCVODLJGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylic acid
• Synonyms: 7-hydroxy-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylic acid

Database IDs

• MDL Number: MFCD06653806
• PubChem SID: 164304166
• PubChem CID: 54691180

CALCULATED PROPERTIES

• Acid pKa: 3.301609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.653842
• LogD (pH = 7.4): -3.910302
• Log P: -0.4723595
• Molar Refractivity: 49.445 cm^3
• Polarizability: 17.838572 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%