3-(3-fluorophenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoic acid

• ChemBase ID: 259028
• Molecular Formular: C11H11FN4O2
• Molecular Mass: 250.2290432
• Monoisotopic Mass: 250.08660383
• SMILES: n1(C(C(=O)O)Cc2cc(F)ccc2)nnnc1C
• Canonical SMILES: OC(=O)C(n1nnnc1C)Cc1cccc(c1)F
• InChI: InChI=1S/C11H11FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-3-2-4-9(12)5-8/h2-5,10H,6H2,1H3,(H,17,18)
• InChIKey: FFHIYWWUHFXPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857919
• PubChem SID: 164314938
• PubChem CID: 42962345

CALCULATED PROPERTIES

• Acid pKa: 3.415237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75151944
• LogD (pH = 7.4): -2.0774817
• Log P: 1.3215523
• Molar Refractivity: 73.3892 cm^3
• Polarizability: 22.611757 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.364

Product Information

• Purity: 95%