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

• ChemBase ID: 263852
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1(c2c(cc1)cccn2)CC(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(Cn1ccc2c1nccc2)N.Cl
• InChI: InChI=1S/C10H11N3O2.ClH/c11-8(10(14)15)6-13-5-3-7-2-1-4-12-9(7)13;/h1-5,8H,6,11H2,(H,14,15);1H
• InChIKey: KZPXVDUJDVDTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971778
• PubChem SID: 164319762
• PubChem CID: 43810910

CALCULATED PROPERTIES

• Acid pKa: 2.1785722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9235317
• LogD (pH = 7.4): -1.935308
• Log P: -1.9231626
• Molar Refractivity: 53.6166 cm^3
• Polarizability: 21.540161 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.415

Product Information

• Purity: 95%