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

• ChemBase ID: 234244
• Molecular Formular: C14H10N4O3
• Molecular Mass: 282.2542
• Monoisotopic Mass: 282.0752902
• SMILES: n1(/C(=C\c2occc2)/C(=O)O)c(nnn1)c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/c1ccco1)/n1nnnc1c1ccccc1
• InChI: InChI=1S/C14H10N4O3/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: YVQAGBCKIDNFLC-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(furan-2-yl)-2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(furan-2-yl)-2-(5-phenyl-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid
• Synonyms: (2Z)-3-(2-furyl)-2-(5-phenyl-1H-tetrazol-1-yl)acrylic acid

Database IDs

• CAS Number: 19747-13-8
• MDL Number: MFCD06357418
• PubChem SID: 164290154
• PubChem CID: 7363986

CALCULATED PROPERTIES

• Acid pKa: 3.09
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33647206
• LogD (pH = 7.4): -1.4194484
• Log P: 2.043435
• Molar Refractivity: 97.7931 cm^3
• Polarizability: 28.099752 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%