3-amino-N-(pyridin-4-ylmethyl)propanamide hydrochloride

• ChemBase ID: 49984
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(NCc1ccncc1)CCN.Cl
• Canonical SMILES: NCCC(=O)NCc1ccncc1.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c10-4-1-9(13)12-7-8-2-5-11-6-3-8;/h2-3,5-6H,1,4,7,10H2,(H,12,13);1H
• InChIKey: OUZPMCBGZTWRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(pyridin-4-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(pyridin-4-ylmethyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(4-pyridinylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562807
• PubChem SID: 162054747
• PubChem CID: 56832245

CALCULATED PROPERTIES

• Acid pKa: 15.288063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0307183
• LogD (pH = 7.4): -2.7000983
• Log P: -0.9869287
• Molar Refractivity: 49.8774 cm^3
• Polarizability: 19.525566 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false