2-(2-chloroethyl)-1-methyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 268086
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: c1(nc2c(n1C)cccc2)CCCl.Cl
• Canonical SMILES: ClCCc1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C10H11ClN2.ClH/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11;/h2-5H,6-7H2,1H3;1H
• InChIKey: OZHIWOKOFJJVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-1-methyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(2-chloroethyl)-1-methyl-1,3-benzodiazole hydrochloride
• Synonyms: 2-(2-chloroethyl)-1-methyl-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD16622052
• PubChem SID: 164323996
• PubChem CID: 47003213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8600063
• LogD (pH = 7.4): 2.3669336
• Log P: 2.3806014
• Molar Refractivity: 53.7585 cm^3
• Polarizability: 21.82505 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%