{[1-(3,5-dimethoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 235985
• Molecular Formular: C11H16ClN5O2
• Molecular Mass: 285.73004
• Monoisotopic Mass: 285.09925246
• SMILES: n1(c(nnn1)CNC)c1cc(cc(c1)OC)OC.Cl
• Canonical SMILES: CNCc1nnnn1c1cc(OC)cc(c1)OC.Cl
• InChI: InChI=1S/C11H15N5O2.ClH/c1-12-7-11-13-14-15-16(11)8-4-9(17-2)6-10(5-8)18-3;/h4-6,12H,7H2,1-3H3;1H
• InChIKey: ZFMJLLPSNQMPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196488
• PubChem SID: 164291895
• PubChem CID: 71755619

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.72391
• LogD (pH = 7.4): -0.07053217
• Log P: 0.3268429
• Molar Refractivity: 68.4943 cm^3
• Polarizability: 25.918692 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%