2-[(pyridin-3-ylmethyl)amino]acetamide hydrochloride

• ChemBase ID: 259775
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: C(=O)(N)CNCc1cnccc1.Cl
• Canonical SMILES: NC(=O)CNCc1cccnc1.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c9-8(12)6-11-5-7-2-1-3-10-4-7;/h1-4,11H,5-6H2,(H2,9,12);1H
• InChIKey: LQJZDPLJRBPOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-ylmethyl)amino]acetamide hydrochloride
• IUPAC Traditional name: 2-[(pyridin-3-ylmethyl)amino]acetamide hydrochloride
• Synonyms: 2-[(pyridin-3-ylmethyl)amino]acetamide hydrochloride

Database IDs

• MDL Number: MFCD12197030
• PubChem SID: 164315685
• PubChem CID: 45791448

CALCULATED PROPERTIES

• Acid pKa: 15.686559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2558496
• LogD (pH = 7.4): -1.5475966
• Log P: -1.0150371
• Molar Refractivity: 45.0559 cm^3
• Polarizability: 17.686434 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -1.146

Product Information

• Purity: 95%