2-chloro-N-(pyridin-3-ylmethyl)acetamide hydrochloride

• ChemBase ID: 270935
• Molecular Formular: C8H10Cl2N2O
• Molecular Mass: 221.0838
• Monoisotopic Mass: 220.01701831
• SMILES: C(=O)(NCc1cnccc1)CCl.Cl
• Canonical SMILES: ClCC(=O)NCc1cccnc1.Cl
• InChI: InChI=1S/C8H9ClN2O.ClH/c9-4-8(12)11-6-7-2-1-3-10-5-7;/h1-3,5H,4,6H2,(H,11,12);1H
• InChIKey: VPNDSFDKPGYASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyridin-3-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-(pyridin-3-ylmethyl)acetamide hydrochloride
• Synonyms: 2-chloro-N-(pyridin-3-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD18380601
• PubChem SID: 164326845
• PubChem CID: 50988461

CALCULATED PROPERTIES

• Acid pKa: 12.455234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16499358
• LogD (pH = 7.4): 0.23651507
• Log P: 0.23753224
• Molar Refractivity: 46.5715 cm^3
• Polarizability: 18.017593 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.066

Product Information

• Purity: 95%