5-bromo-1-(propan-2-yl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 291109
• Molecular Formular: C10H12BrClN2
• Molecular Mass: 275.57268
• Monoisotopic Mass: 273.98723807
• SMILES: CC(n1cnc2cc(Br)ccc12)C.Cl
• Canonical SMILES: Brc1ccc2c(c1)ncn2C(C)C.Cl
• InChI: InChI=1S/C10H11BrN2.ClH/c1-7(2)13-6-12-9-5-8(11)3-4-10(9)13;/h3-7H,1-2H3;1H
• InChIKey: KSOCKTZUISCRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(propan-2-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-bromo-1-isopropyl-1,3-benzodiazole hydrochloride
• Synonyms: 5-Bromo-1-isopropyl-1H-benzo[d]imidazole hydrochloride

Database IDs

• CAS Number: 1199773-32-4
• MDL Number: MFCD13195717
• PubChem SID: 180676640
• PubChem CID: 53216909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.805747
• LogD (pH = 7.4): 3.0214112
• Log P: 3.0253158
• Molar Refractivity: 56.6554 cm^3
• Polarizability: 22.773123 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%