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

• ChemBase ID: 87822
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c2c(ccc1)c(c[nH]2)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C10H11N3O2/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)
• InChIKey: SNLOIIPRZGMRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• IUPAC Traditional name: 2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
• Synonyms: 2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid; 2-Amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid; DL-7-Azatryptophan; 2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

Database IDs

• CAS Number: 1137-00-4; 7303-50-6
• MDL Number: MFCD00037930
• PubChem SID: 162074862
• PubChem CID: 5354789

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

Physical Property

• Hydrophobicity(logP): -2.523

Safety Information

• Storage Condition: -20°C
• Storage Warning: Harmful/Irritant/Store at -20°C

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 02100844

Crystalline
Monohydrate