2-(3-bromopropyl)-1H-1,3-benzodiazole

• ChemBase ID: 18626
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: n1c([nH]c2c1cccc2)CCCBr
• Canonical SMILES: BrCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H11BrN2/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)
• InChIKey: MNBKQKHVYFOCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3-bromopropyl)-1H-1,3-benzodiazole
• Synonyms: 2-(3-Bromo-propyl)-1H-benzoimidazole

Database IDs

• CAS Number: 93483-94-4
• MDL Number: MFCD08144714
• PubChem SID: 160981933
• PubChem CID: 6488136

CALCULATED PROPERTIES

• Acid pKa: 12.546302
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9453827
• LogD (pH = 7.4): 2.6070952
• Log P: 2.6310818
• Molar Refractivity: 56.6003 cm^3
• Polarizability: 22.677265 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false