2-methylindolizine-6-carboxylic acid

• ChemBase ID: 90962
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n12c(cc(c1)C)ccc(c2)C(=O)O
• Canonical SMILES: Cc1cn2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-7-4-9-3-2-8(10(12)13)6-11(9)5-7/h2-6H,1H3,(H,12,13)
• InChIKey: XOOAKEGVFPDCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylindolizine-6-carboxylic acid
• IUPAC Traditional name: 2-methylindolizine-6-carboxylic acid
• Synonyms: 6-Carboxy-2-methylindolizine; 2-Methylindolizine-6-carboxylic acid 97%

Database IDs

• CAS Number: 256935-78-1
• MDL Number: MFCD08056317
• PubChem SID: 162077666
• PubChem CID: 21998718

CALCULATED PROPERTIES

• Acid pKa: 3.577621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13617516
• LogD (pH = 7.4): -1.5699545
• Log P: 1.7807641
• Molar Refractivity: 50.4381 cm^3
• Polarizability: 18.938786 Å^3
• Polar Surface Area: 41.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant