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

• ChemBase ID: 77131
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(c2ccc(cc2)C(=O)O)nc(o1)C
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-11-9(12-15-6)7-2-4-8(5-3-7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: DTKAUYQBZSOHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid; 3-(4-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole; 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid 97%; 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid; 4-(5-甲基-1,2,4-氧杂二唑-3-基)苯甲酸

Database IDs

• CAS Number: 95124-68-8
• MDL Number: MFCD06797475
• PubChem SID: 162042005
• PubChem CID: 7127808

CALCULATED PROPERTIES

• Acid pKa: 3.7240262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1524868
• LogD (pH = 7.4): -1.401371
• Log P: 1.9290822
• Molar Refractivity: 63.7821 cm^3
• Polarizability: 19.849796 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C; 262-264°C
• Hydrophobicity(logP): 1.693

Safety Information

• Storage Warning: Irritant/Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%