4,5,6,7-tetrahydro-1H-1,3-benzodiazole

• ChemBase ID: 118626
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: n1c2c([nH]c1)CCCC2
• Canonical SMILES: C1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C7H10N2/c1-2-4-7-6(3-1)8-5-9-7/h5H,1-4H2,(H,8,9)
• InChIKey: KAWYASGZISVRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazole
• Synonyms: 4,5,6,7-Tetrahydro-1H-benzoimidazole; 4,5,6,7-Tetrahydro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 225647-12-1; 3752-24-7
• MDL Number: MFCD00829762
• PubChem SID: 162099112
• PubChem CID: 304263

CALCULATED PROPERTIES

• Acid pKa: 14.74093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.017175874
• LogD (pH = 7.4): 0.7804192
• Log P: 0.94503963
• Molar Refractivity: 36.1027 cm^3
• Polarizability: 13.62133 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.614

Product Information

• Purity: 95+%