2-chloro-N-(pyridin-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 234373
• Molecular Formular: C8H10Cl2N2O
• Molecular Mass: 221.0838
• Monoisotopic Mass: 220.01701831
• SMILES: C(=O)(NCc1ncccc1)CCl.Cl
• Canonical SMILES: ClCC(=O)NCc1ccccn1.Cl
• InChI: InChI=1S/C8H9ClN2O.ClH/c9-5-8(12)11-6-7-3-1-2-4-10-7;/h1-4H,5-6H2,(H,11,12);1H
• InChIKey: XXFQKAPLBHPODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 46120-62-1
• MDL Number: MFCD08447128
• PubChem SID: 164290283
• PubChem CID: 43810418

CALCULATED PROPERTIES

• Acid pKa: 11.04966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30101874
• LogD (pH = 7.4): 0.31868392
• Log P: 0.31900412
• Molar Refractivity: 46.0493 cm^3
• Polarizability: 18.0184 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.066

Product Information

• Purity: 95%
• Salt Data: HCl