3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase ID: 33589
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1c(noc1C1CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1noc(n1)C1CC1
• InChI: InChI=1S/C12H10N2O3/c15-12(16)9-3-1-2-8(6-9)10-13-11(17-14-10)7-4-5-7/h1-3,6-7H,4-5H2,(H,15,16)
• InChIKey: BINCAUXZQKKNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD12026871
• PubChem SID: 160996896
• PubChem CID: 11736357

CALCULATED PROPERTIES

• Acid pKa: 3.9008038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0386899
• LogD (pH = 7.4): -0.59748775
• Log P: 2.6442792
• Molar Refractivity: 71.1813 cm^3
• Polarizability: 22.794472 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%