N-(pyridin-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 255042
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: C(=O)(NCc1ncccc1)C.Cl
• Canonical SMILES: CC(=O)NCc1ccccn1.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c1-7(11)10-6-8-4-2-3-5-9-8;/h2-5H,6H2,1H3,(H,10,11);1H
• InChIKey: BRECTPXCYBQPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)acetamide hydrochloride
• Synonyms: N-(pyridin-2-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD09971393
• PubChem SID: 164310952
• PubChem CID: 43810526

CALCULATED PROPERTIES

• Acid pKa: 15.156541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23632249
• LogD (pH = 7.4): -0.21857113
• Log P: -0.21833968
• Molar Refractivity: 41.2961 cm^3
• Polarizability: 16.15879 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%