1-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

• ChemBase ID: 250316
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n1(c(=O)[nH]nn1)c1ccccc1
• Canonical SMILES: O=c1[nH]nnn1c1ccccc1
• InChI: InChI=1S/C7H6N4O/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
• InChIKey: FYYACQQSYSDVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
• IUPAC Traditional name: 1-phenyl-4H-1,2,3,4-tetrazol-5-one
• Synonyms: 1-phenyl-1,4-dihydro-5H-tetrazol-5-one

Database IDs

• CAS Number: 5097-82-5
• MDL Number: MFCD01838361
• PubChem SID: 164306226
• PubChem CID: 142846

CALCULATED PROPERTIES

• Acid pKa: 9.738761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3771925
• LogD (pH = 7.4): 2.375379
• Log P: 2.3772156
• Molar Refractivity: 45.6453 cm^3
• Polarizability: 15.506645 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.866

Product Information

• Purity: 95%