6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 31771
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(c(cc(n1)C1CC1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C11H10N2O3/c1-5-9-7(11(14)15)4-8(6-2-3-6)12-10(9)16-13-5/h4,6H,2-3H2,1H3,(H,14,15)
• InChIKey: HAAOEAXJMWXUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-Cyclopropyl-3-methyl-isoxazolo[5,4-b]pyridine-4-carboxylic acid; 6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 923258-65-5
• MDL Number: MFCD08444313
• PubChem SID: 160995078
• PubChem CID: 9391710

CALCULATED PROPERTIES

• Acid pKa: 3.4864793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79823846
• LogD (pH = 7.4): -2.1728454
• Log P: 1.2065781
• Molar Refractivity: 55.4618 cm^3
• Polarizability: 21.1497 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%