1-propyl-1H-1,3-benzodiazole

• ChemBase ID: 229956
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: n1cn(c2c1cccc2)CCC
• Canonical SMILES: CCCn1cnc2c1cccc2
• InChI: InChI=1S/C10H12N2/c1-2-7-12-8-11-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3
• InChIKey: LZUVIELFLONRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-propyl-1,3-benzodiazole
• Synonyms: 1-Propyl-1H-benzoimidazole

Database IDs

• CAS Number: 7665-66-9
• MDL Number: MFCD00704058
• PubChem SID: 164285866
• PubChem CID: 738769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0567899
• LogD (pH = 7.4): 2.3561468
• Log P: 2.3625104
• Molar Refractivity: 49.1378 cm^3
• Polarizability: 20.158415 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%