(2Z)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylprop-2-enoic acid

• ChemBase ID: 232291
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: n1(/C(=C\c2ccccc2)/C(=O)O)nnnc1C
• Canonical SMILES: OC(=O)/C(=C/c1ccccc1)/n1nnnc1C
• InChI: InChI=1S/C11H10N4O2/c1-8-12-13-14-15(8)10(11(16)17)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)/b10-7-
• InChIKey: PTBNDKSHTBGKBT-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylprop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-(5-methyl-1,2,3,4-tetrazol-1-yl)-3-phenylprop-2-enoic acid
• Synonyms: 2-(5-Methyl-tetrazol-1-yl)-3-phenyl-acrylic acid

Database IDs

• CAS Number: 1738-50-7
• MDL Number: MFCD03987246
• PubChem SID: 164288201
• PubChem CID: 7363984

CALCULATED PROPERTIES

• Acid pKa: 3.3023567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0991933
• LogD (pH = 7.4): -2.3441305
• Log P: 1.081483
• Molar Refractivity: 74.7413 cm^3
• Polarizability: 22.729216 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%