4-(1H-1,2,3,4-tetrazol-5-ylmethyl)aniline

• ChemBase ID: 282518
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1n[nH]c(n1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cc1nnn[nH]1
• InChI: InChI=1S/C8H9N5/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13)
• InChIKey: RBOMWIFRDXGSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-ylmethyl)aniline
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-ylmethyl)aniline
• Synonyms: 4-(1H-1,2,3,4-tetrazol-5-ylmethyl)aniline

Database IDs

• MDL Number: MFCD08273460
• PubChem SID: 180668049
• PubChem CID: 8027155

CALCULATED PROPERTIES

• Acid pKa: 4.879741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32039395
• LogD (pH = 7.4): -1.2055731
• Log P: 0.110003866
• Molar Refractivity: 52.1816 cm^3
• Polarizability: 17.8993 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%