3-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

• ChemBase ID: 63497
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: OC(=O)CCc1c2cccnc2[nH]c1C
• Canonical SMILES: Cc1c(CCC(=O)O)c2c([nH]1)nccc2
• InChI: InChI=1S/C11H12N2O2/c1-7-8(4-5-10(14)15)9-3-2-6-12-11(9)13-7/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ZHXHNDUVHOZKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• Synonyms: 3-(2-Methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

Database IDs

• CAS Number: 18502-18-6
• MDL Number: MFCD11040737
• PubChem SID: 162029236
• PubChem CID: 49758956

CALCULATED PROPERTIES

• Acid pKa: 4.7499332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5464697
• LogD (pH = 7.4): -1.2116818
• Log P: 1.0565766
• Molar Refractivity: 55.9985 cm^3
• Polarizability: 21.770275 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%