2-methyl-1-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzene-1,3-diamine

• ChemBase ID: 240363
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: n1nc([nH]n1)CNc1c(c(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1C)NCc1nnn[nH]1
• InChI: InChI=1S/C9H12N6/c1-6-7(10)3-2-4-8(6)11-5-9-12-14-15-13-9/h2-4,11H,5,10H2,1H3,(H,12,13,14,15)
• InChIKey: JAUPUYPLBZMVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzene-1,3-diamine
• IUPAC Traditional name: 2-methyl-1-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzene-1,3-diamine
• Synonyms: 2-methyl-1-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD17285139
• PubChem SID: 164296273
• PubChem CID: 63063605

CALCULATED PROPERTIES

• Acid pKa: 3.953162
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9407892
• LogD (pH = 7.4): -1.4147214
• Log P: -0.549233
• Molar Refractivity: 62.1936 cm^3
• Polarizability: 20.893824 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%