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

• ChemBase ID: 116439
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1(c(nnn1)CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nnnc1CN
• InChI: InChI=1S/C9H11N5O/c1-15-8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6,10H2,1H3
• InChIKey: YSBPPWWIMSTCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743259
• PubChem SID: 162101685
• PubChem CID: 42281792

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.094418
• LogD (pH = 7.4): -0.4261037
• Log P: 0.051933777
• Molar Refractivity: 57.2565 cm^3
• Polarizability: 21.54362 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.653

Product Information

• Purity: 95+%
• Salt Data: HCl