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

• ChemBase ID: 121147
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1n(nnc1N)Cc1ccccc1
• Canonical SMILES: Nc1nnn(n1)Cc1ccccc1
• InChI: InChI=1S/C8H9N5/c9-8-10-12-13(11-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)
• InChIKey: SYWWVUJXAAINHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02689458
• PubChem SID: 162215500
• PubChem CID: 562401

CALCULATED PROPERTIES

• Acid pKa: 13.229512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4306976
• LogD (pH = 7.4): 1.430697
• Log P: 1.4306976
• Molar Refractivity: 62.4841 cm^3
• Polarizability: 17.881622 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%