[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]methanamine

• ChemBase ID: 117016
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: n1(c(nnn1)CN)c1c2c(ccc1)cccc2
• Canonical SMILES: NCc1nnnn1c1cccc2c1cccc2
• InChI: InChI=1S/C12H11N5/c13-8-12-14-15-16-17(12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,13H2
• InChIKey: FYDFSSQRWRUQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
• IUPAC Traditional name: [1-(naphthalen-1-yl)-1,2,3,4-tetrazol-5-yl]methanamine
• Synonyms: {[1-(1-naphthyl)-1H-tetrazol-5-yl]methyl}amine hydrocloride

Database IDs

• PubChem SID: 162107155
• PubChem CID: 52373958

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9468677
• LogD (pH = 7.4): 0.72135407
• Log P: 1.1990818
• Molar Refractivity: 67.2435 cm^3
• Polarizability: 26.571112 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.823

Product Information

• Purity: 95%
• Salt Data: HCl