3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 252707
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c(noc1ncc(c2)C(=O)O)C(C)C
• Canonical SMILES: CC(c1noc2c1cc(cn2)C(=O)O)C
• InChI: InChI=1S/C10H10N2O3/c1-5(2)8-7-3-6(10(13)14)4-11-9(7)15-12-8/h3-5H,1-2H3,(H,13,14)
• InChIKey: VFFCUAWIPNDEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-isopropylisoxazolo[5,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08444501
• PubChem SID: 164308617
• PubChem CID: 16227392

CALCULATED PROPERTIES

• Acid pKa: 3.691405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26826832
• LogD (pH = 7.4): -1.7700192
• Log P: 1.5389339
• Molar Refractivity: 52.6725 cm^3
• Polarizability: 20.103971 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%