3-[(pyridin-2-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 259805
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: C(=O)(CCNc1ncccc1)O.Cl
• Canonical SMILES: OC(=O)CCNc1ccccn1.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c11-8(12)4-6-10-7-3-1-2-5-9-7;/h1-3,5H,4,6H2,(H,9,10)(H,11,12);1H
• InChIKey: BAMWCDMOHPRMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyridin-2-ylamino)propanoic acid hydrochloride
• Synonyms: 3-(pyridin-2-ylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197343
• PubChem SID: 164315715
• PubChem CID: 45791454

CALCULATED PROPERTIES

• Acid pKa: 4.1116195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1404884
• LogD (pH = 7.4): -1.9120376
• Log P: -1.105734
• Molar Refractivity: 45.1924 cm^3
• Polarizability: 16.636482 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%