(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanamine

• ChemBase ID: 113699
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(c(nnn1)CN)c1ccccc1
• Canonical SMILES: NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C8H9N5/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H,6,9H2
• InChIKey: FYVSPIVYFAYMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanamine
• IUPAC Traditional name: (1-phenyl-1,2,3,4-tetrazol-5-yl)methanamine
• Synonyms: (1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanamine; C-(1-Phenyl-1H-tetrazol-5-yl)-methylamine hydrochloride; 1-(1-phenyl-1H-tetrazol-5-yl)methanamine

Database IDs

• CAS Number: 165736-06-1; 107269-65-8
• MDL Number: MFCD02590952; MFCD06623794
• PubChem SID: 162098581
• PubChem CID: 2968625

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9367485
• LogD (pH = 7.4): -0.26843384
• Log P: 0.20960504
• Molar Refractivity: 50.7933 cm^3
• Polarizability: 19.0218 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.397
• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl