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

• ChemBase ID: 31506
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(nnnc1)c1c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1n1cnnn1
• InChI: InChI=1S/C8H9N5O/c1-14-8-4-6(9)2-3-7(8)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: TUPYLXVIGMMVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 3-methoxy-4-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)aniline; 3-Methoxy-4-tetrazol-1-yl-phenylamine; 3-methoxy-4-(1H-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 524040-12-8
• MDL Number: MFCD03408811
• PubChem SID: 160994813
• PubChem CID: 778173

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.009970069
• LogD (pH = 7.4): 0.023892479
• Log P: 0.024072934
• Molar Refractivity: 54.1565 cm^3
• Polarizability: 19.335016 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.296

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%