4-methoxy-3-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 118496
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(nnnc1)c1cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1cnnn1)N
• InChI: InChI=1S/C8H9N5O/c1-14-8-3-2-6(9)4-7(8)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: RIPPAMITZFWDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 4-methoxy-3-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: [4-methoxy-3-(1H-tetrazol-1-yl)phenyl]amine; 4-methoxy-3-(1H-tetrazol-1-yl)aniline; 4-methoxy-3-(1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD09941394
• PubChem SID: 162098068
• PubChem CID: 16193800

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.061230835
• LogD (pH = 7.4): 0.022886463
• Log P: 0.024072934
• Molar Refractivity: 54.1565 cm^3
• Polarizability: 19.339136 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: -0.368
• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%; 95+%