tert-butyl 2-(bromomethyl)-1H-1,3-benzodiazole-1-carboxylate

• ChemBase ID: 116478
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: n1(C(=O)OC(C)(C)C)c(nc2c1cccc2)CBr
• Canonical SMILES: BrCc1nc2c(n1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
• InChIKey: QQHSPDNLUDVJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(bromomethyl)-1H-1,3-benzodiazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(bromomethyl)-1,3-benzodiazole-1-carboxylate
• Synonyms: tert-Butyl 2-(bromomethyl)-1H-benzimidazole-1-carboxylate

Database IDs

• MDL Number: MFCD16653025
• PubChem SID: 162101860
• PubChem CID: 11381356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0982764
• LogD (pH = 7.4): 3.0984652
• Log P: 3.0984676
• Molar Refractivity: 71.8454 cm^3
• Polarizability: 29.090658 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.581

Product Information

• Purity: 95+%