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

• ChemBase ID: 253498
• Molecular Formular: C11H9FN4O2
• Molecular Mass: 248.2131632
• Monoisotopic Mass: 248.07095377
• SMILES: n1(/C(=C\c2cc(F)ccc2)/C(=O)O)nnnc1C
• Canonical SMILES: Fc1cccc(c1)/C=C(\n1nnnc1C)/C(=O)O
• InChI: InChI=1S/C11H9FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,17,18)/b10-6-
• InChIKey: CHOKSHBZZXFTEE-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040547
• PubChem SID: 164309408
• PubChem CID: 16227858

CALCULATED PROPERTIES

• Acid pKa: 3.0805695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1645194
• LogD (pH = 7.4): -2.240038
• Log P: 1.2241849
• Molar Refractivity: 74.9577 cm^3
• Polarizability: 22.4939 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%