5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 28532
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1(c(c(on1)C)CN1CCCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCCCC1)C(=O)O
• InChI: InChI=1S/C11H16N2O3/c1-8-9(10(11(14)15)12-16-8)7-13-5-3-2-4-6-13/h2-7H2,1H3,(H,14,15)
• InChIKey: OCTCTEVMLMPUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-methyl-4-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid; 5-Methyl-4-(piperidin-1-ylmethyl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06804404
• PubChem SID: 160991839
• PubChem CID: 16489629

CALCULATED PROPERTIES

• Acid pKa: 3.5094366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3543127
• LogD (pH = 7.4): -1.3904321
• Log P: -1.3529688
• Molar Refractivity: 60.2186 cm^3
• Polarizability: 22.319384 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.977

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%