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

• ChemBase ID: 263774
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c(onc2CCC)ncc(c1)C(=O)O
• Canonical SMILES: CCCc1noc2c1cc(cn2)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c1-2-3-8-7-4-6(10(13)14)5-11-9(7)15-12-8/h4-5H,2-3H2,1H3,(H,13,14)
• InChIKey: TYSBQHKXOZUWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731156
• PubChem SID: 164319684
• PubChem CID: 16784420

CALCULATED PROPERTIES

• Acid pKa: 3.691595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3665252
• LogD (pH = 7.4): -1.8683704
• Log P: 1.4405164
• Molar Refractivity: 52.699 cm^3
• Polarizability: 20.104185 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.143

Product Information

• Purity: 95%