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

• ChemBase ID: 258229
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c12c(c(cc(n1)C1CC1)C(=O)O)c(no2)CCC
• Canonical SMILES: CCCc1noc2c1c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-2-3-9-11-8(13(16)17)6-10(7-4-5-7)14-12(11)18-15-9/h6-7H,2-5H2,1H3,(H,16,17)
• InChIKey: GLGPXIDJQVMEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-3-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-3-propylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09728608
• PubChem SID: 164314139
• PubChem CID: 16781908

CALCULATED PROPERTIES

• Acid pKa: 3.4854794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34594816
• LogD (pH = 7.4): -1.0280199
• Log P: 2.3516827
• Molar Refractivity: 64.6897 cm^3
• Polarizability: 24.808748 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%