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

• ChemBase ID: 117017
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1(c(nnn1)CN)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: NCc1nnnn1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H13N5O/c15-10-14-16-17-18-19(14)11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-9H,10,15H2
• InChIKey: GGGDDACTIFFSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107096
• PubChem CID: 52373960

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43645954
• LogD (pH = 7.4): 1.2318548
• Log P: 1.7098923
• Molar Refractivity: 77.0341 cm^3
• Polarizability: 29.348885 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.213

Product Information

• Purity: 95%
• Salt Data: HCl