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

• ChemBase ID: 804056
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: C(N)c1c(cccc1)n1nnnc1
• Canonical SMILES: NCc1ccccc1n1cnnn1
• InChI: InChI=1S/C8H9N5/c9-5-7-3-1-2-4-8(7)13-6-10-11-12-13/h1-4,6H,5,9H2
• InChIKey: KAPGCSIVXSTJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(1,2,3,4-tetrazol-1-yl)phenyl]methanamine
• Synonyms: (2-(1H-TETRAZOL-1-YL)PHENYL)METHANAMINE

Database IDs

• CAS Number: 449756-94-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8613708
• LogD (pH = 7.4): -2.0109563
• Log P: 0.1364386
• Molar Refractivity: 51.4663 cm^3
• Polarizability: 19.020546 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%