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

• ChemBase ID: 224343
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c1(c[nH]c2c1cccn2)CC(C(=O)O)N.Cl
• Canonical SMILES: NC(C(=O)O)Cc1c[nH]c2c1cccn2.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9;/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15);1H
• InChIKey: WIGIOGUNZVAKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280253
• PubChem CID: 52994293

CALCULATED PROPERTIES

• Acid pKa: 2.2889085
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9547148
• LogD (pH = 7.4): -1.9402728
• Log P: -1.9380924
• Molar Refractivity: 53.9985 cm^3
• Polarizability: 21.539085 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds