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

• ChemBase ID: 264377
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(onc1C1CC1)nc(cc2C(=O)O)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)O)C1CC1
• InChI: InChI=1S/C11H10N2O3/c1-5-4-7(11(14)15)8-9(6-2-3-6)13-16-10(8)12-5/h4,6H,2-3H2,1H3,(H,14,15)
• InChIKey: ATWDIHGDDPXCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-cyclopropyl-6-methylpyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09736016
• PubChem SID: 164320287
• PubChem CID: 16789257

CALCULATED PROPERTIES

• Acid pKa: 3.4860635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79856753
• LogD (pH = 7.4): -2.1729457
• Log P: 1.2065781
• Molar Refractivity: 55.4618 cm^3
• Polarizability: 21.150223 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%