2-amino-N-(pyridin-3-ylmethyl)propanamide hydrochloride

• ChemBase ID: 49930
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(NCc1cnccc1)C(N)C.Cl
• Canonical SMILES: O=C(C(N)C)NCc1cccnc1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c1-7(10)9(13)12-6-8-3-2-4-11-5-8;/h2-5,7H,6,10H2,1H3,(H,12,13);1H
• InChIKey: ZDHPHCDCOOSZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(pyridin-3-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(pyridin-3-ylmethyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(3-pyridinylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562771
• PubChem SID: 162054693
• PubChem CID: 56832220

CALCULATED PROPERTIES

• Acid pKa: 15.011609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3818328
• LogD (pH = 7.4): -1.6828879
• Log P: -0.6551772
• Molar Refractivity: 49.6719 cm^3
• Polarizability: 19.52582 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false