(2E)-3-(3-methoxyphenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid

• ChemBase ID: 253460
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n1(/C(=C/c2cc(OC)ccc2)/C(=O)O)nnnc1C
• Canonical SMILES: COc1cccc(c1)/C=C(/n1nnnc1C)\C(=O)O
• InChI: InChI=1S/C12H12N4O3/c1-8-13-14-15-16(8)11(12(17)18)7-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H,17,18)/b11-7+
• InChIKey: HAAJRTJVJZERNE-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-methoxyphenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-methoxyphenyl)-2-(5-methyl-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid
• Synonyms: 3-(3-methoxyphenyl)-2-(5-methyl-1H-tetrazol-1-yl)acrylic acid

Database IDs

• MDL Number: MFCD09040523
• PubChem SID: 164309370
• PubChem CID: 16227835

CALCULATED PROPERTIES

• Acid pKa: 2.638542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.853965
• LogD (pH = 7.4): -2.58094
• Log P: 0.9238117
• Molar Refractivity: 81.2045 cm^3
• Polarizability: 25.276617 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%