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

• ChemBase ID: 49956
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(NCc1ncccc1)C(N)C.Cl
• Canonical SMILES: O=C(C(N)C)NCc1ccccn1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c1-7(10)9(13)12-6-8-4-2-3-5-11-8;/h2-5,7H,6,10H2,1H3,(H,12,13);1H
• InChIKey: VQJCJGPROFUKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562788
• PubChem SID: 162054719
• PubChem CID: 56832231

CALCULATED PROPERTIES

• Acid pKa: 13.565995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2457802
• LogD (pH = 7.4): -1.6006063
• Log P: -0.57370526
• Molar Refractivity: 49.1497 cm^3
• Polarizability: 19.52666 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