4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 268246
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1(nnnc1C)c1cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1nnnc1C)N
• InChI: InChI=1S/C9H11N5O/c1-6-11-12-13-14(6)8-5-7(10)3-4-9(8)15-2/h3-5H,10H2,1-2H3
• InChIKey: LWURPLIVEZKYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 4-methoxy-3-(5-methyl-1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 4-methoxy-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD12091841
• PubChem SID: 164324156
• PubChem CID: 43617287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05528548
• LogD (pH = 7.4): 0.14585014
• Log P: 0.14713767
• Molar Refractivity: 58.5972 cm^3
• Polarizability: 21.096283 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%