2-chloroethyl N-(pyridin-3-yl)carbamate hydrochloride

• ChemBase ID: 268687
• Molecular Formular: C8H10Cl2N2O2
• Molecular Mass: 237.0832
• Monoisotopic Mass: 236.01193293
• SMILES: C(=O)(Nc1cnccc1)OCCCl.Cl
• Canonical SMILES: ClCCOC(=O)Nc1cccnc1.Cl
• InChI: InChI=1S/C8H9ClN2O2.ClH/c9-3-5-13-8(12)11-7-2-1-4-10-6-7;/h1-2,4,6H,3,5H2,(H,11,12);1H
• InChIKey: KBZKLUBISLIOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl N-(pyridin-3-yl)carbamate hydrochloride
• IUPAC Traditional name: 2-chloroethyl N-(pyridin-3-yl)carbamate hydrochloride
• Synonyms: 2-chloroethyl N-(pyridin-3-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD16622183
• PubChem SID: 164324597
• PubChem CID: 47003391

CALCULATED PROPERTIES

• Acid pKa: 12.338564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2541667
• LogD (pH = 7.4): 1.2767622
• Log P: 1.2770647
• Molar Refractivity: 49.731 cm^3
• Polarizability: 18.748684 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.381

Product Information

• Purity: 95%