5-bromo-1-propyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 291112
• Molecular Formular: C10H12BrClN2
• Molecular Mass: 275.57268
• Monoisotopic Mass: 273.98723807
• SMILES: CCCn1cnc2cc(Br)ccc12.Cl
• Canonical SMILES: CCCn1cnc2c1ccc(c2)Br.Cl
• InChI: InChI=1S/C10H11BrN2.ClH/c1-2-5-13-7-12-9-6-8(11)3-4-10(9)13;/h3-4,6-7H,2,5H2,1H3;1H
• InChIKey: XOFBBZYKXVDVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-propyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-bromo-1-propyl-1,3-benzodiazole hydrochloride
• Synonyms: 5-Bromo-1-propyl-1H-benzo[d]imidazole hydrochloride

Database IDs

• CAS Number: 1199773-13-1
• MDL Number: MFCD13195718
• PubChem SID: 180676643
• PubChem CID: 53216910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9030607
• LogD (pH = 7.4): 3.1271434
• Log P: 3.131263
• Molar Refractivity: 56.7606 cm^3
• Polarizability: 22.773233 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%