(2Z)-2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)-3-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 234588
• Molecular Formular: C14H10N4O2S
• Molecular Mass: 298.3198
• Monoisotopic Mass: 298.05244658
• SMILES: n1(/C(=C\c2sccc2)/C(=O)O)c(nnn1)c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/c1cccs1)/n1nnnc1c1ccccc1
• InChI: InChI=1S/C14H10N4O2S/c19-14(20)12(9-11-7-4-8-21-11)18-13(15-16-17-18)10-5-2-1-3-6-10/h1-9H,(H,19,20)/b12-9-
• InChIKey: QFQXXYIFABZRMF-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)-3-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-(5-phenyl-1,2,3,4-tetrazol-1-yl)-3-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 2-(5-phenyl-1H-tetrazol-1-yl)-3-thien-2-ylacrylic acid

Database IDs

• CAS Number: 36283-09-7
• MDL Number: MFCD06357372
• PubChem SID: 164290498
• PubChem CID: 7363988

CALCULATED PROPERTIES

• Acid pKa: 3.4296343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8368539
• LogD (pH = 7.4): -0.49916422
• Log P: 2.8960698
• Molar Refractivity: 102.2921 cm^3
• Polarizability: 29.880295 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%