1-(2-bromoethyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 260868
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: n1c(n(c2c1cccc2)CCBr)C
• Canonical SMILES: BrCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H11BrN2/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7H2,1H3
• InChIKey: VCPOOQOJBVTOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00457747
• PubChem SID: 164316778
• PubChem CID: 23245301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7764676
• LogD (pH = 7.4): 2.4327126
• Log P: 2.45623
• Molar Refractivity: 56.6327 cm^3
• Polarizability: 22.601147 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%