2-[(pyridin-2-ylmethyl)amino]propanoic acid hydrochloride

• ChemBase ID: 259843
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(C(NCc1ncccc1)C)O.Cl
• Canonical SMILES: OC(=O)C(NCc1ccccn1)C.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-7(9(12)13)11-6-8-4-2-3-5-10-8;/h2-5,7,11H,6H2,1H3,(H,12,13);1H
• InChIKey: SDOPSTUAGOYOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197049
• PubChem SID: 164315753
• PubChem CID: 45791457

CALCULATED PROPERTIES

• Acid pKa: 1.4337955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0274498
• LogD (pH = 7.4): -2.0504885
• Log P: -2.0277686
• Molar Refractivity: 47.2054 cm^3
• Polarizability: 18.840109 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -3.137

Product Information

• Purity: 95%