N-(pyridin-4-yl)carbamoyl chloride hydrochloride

• ChemBase ID: 248668
• Molecular Formular: C6H6Cl2N2O
• Molecular Mass: 193.03064
• Monoisotopic Mass: 191.98571818
• SMILES: C(=O)(Nc1ccncc1)Cl.Cl
• Canonical SMILES: ClC(=O)Nc1ccncc1.Cl
• InChI: InChI=1S/C6H5ClN2O.ClH/c7-6(10)9-5-1-3-8-4-2-5;/h1-4H,(H,8,9,10);1H
• InChIKey: JSWWBUTZSZBDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-yl)carbamoyl chloride hydrochloride
• IUPAC Traditional name: N-(pyridin-4-yl)carbamoyl chloride hydrochloride
• Synonyms: N-(pyridin-4-yl)carbamoyl chloride hydrochloride

Database IDs

• PubChem SID: 164304578
• PubChem CID: 71758554

CALCULATED PROPERTIES

• Acid pKa: 10.997343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76383424
• LogD (pH = 7.4): 0.99562037
• Log P: 1.0000105
• Molar Refractivity: 39.4771 cm^3
• Polarizability: 14.396862 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%