1-phenyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 268869
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(c(nnn1)N)c1ccccc1
• Canonical SMILES: Nc1nnnn1c1ccccc1
• InChI: InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)
• InChIKey: ULIDRMKBVYYVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: tetrazole,5-amino-1-phenyl
• Synonyms: 1-phenyl-1H-1,2,3,4-tetrazol-5-amine; 1-phenyl-1H-tetrazol-5-amine

Database IDs

• CAS Number: 5467-78-7
• MDL Number: MFCD00083048
• PubChem SID: 164324779
• PubChem CID: 21640

CALCULATED PROPERTIES

• Acid pKa: 16.740437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8659939
• LogD (pH = 7.4): 0.8659942
• Log P: 0.8659942
• Molar Refractivity: 47.1666 cm^3
• Polarizability: 16.792208 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%