5-oxo-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 118484
• Molecular Formular: C12H11N5O3
• Molecular Mass: 273.24744
• Monoisotopic Mass: 273.08618924
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(n2nnnc2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C12H11N5O3/c18-11-5-8(12(19)20)6-16(11)9-1-3-10(4-2-9)17-7-13-14-15-17/h1-4,7-8H,5-6H2,(H,19,20)
• InChIKey: ZWXAUOPVLZQNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-[4-(1H-tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653424
• PubChem SID: 162102540
• PubChem CID: 45496783

CALCULATED PROPERTIES

• Acid pKa: 3.7456071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.036646
• LogD (pH = 7.4): -3.5684206
• Log P: -0.28189847
• Molar Refractivity: 69.953 cm^3
• Polarizability: 25.944492 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.139

Product Information

• Purity: 95+%