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

• ChemBase ID: 63174
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: OC(=O)CCc1c2c(nccc2)[nH]c1
• Canonical SMILES: OC(=O)CCc1c[nH]c2c1cccn2
• InChI: InChI=1S/C10H10N2O2/c13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10/h1-2,5-6H,3-4H2,(H,11,12)(H,13,14)
• InChIKey: WLPGVYXGFDIWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-3-propanoic acid

Database IDs

• CAS Number: 27663-72-5
• MDL Number: MFCD09756478
• PubChem SID: 162028913
• PubChem CID: 18450037

CALCULATED PROPERTIES

• Acid pKa: 4.717984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28271937
• LogD (pH = 7.4): -1.4691429
• Log P: 0.81600463
• Molar Refractivity: 50.8488 cm^3
• Polarizability: 20.010502 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%