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

• ChemBase ID: 262431
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c12c(noc1ncc(c2)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(no2)C1CC1
• InChI: InChI=1S/C10H8N2O3/c13-10(14)6-3-7-8(5-1-2-5)12-15-9(7)11-4-6/h3-5H,1-2H2,(H,13,14)
• InChIKey: YXAXOVMRWOBRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739197
• PubChem SID: 164318341
• PubChem CID: 16792393

CALCULATED PROPERTIES

• Acid pKa: 3.6913204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7320644
• LogD (pH = 7.4): -2.233774
• Log P: 1.0752081
• Molar Refractivity: 50.8703 cm^3
• Polarizability: 19.393862 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.529

Product Information

• Purity: 95%