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

• ChemBase ID: 33774
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1(c(c(on1)C)CN1CCOCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C10H14N2O4/c1-7-8(9(10(13)14)11-16-7)6-12-2-4-15-5-3-12/h2-6H2,1H3,(H,13,14)
• InChIKey: WWEQFPZKRLFAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06804405
• PubChem SID: 160997081
• PubChem CID: 16489630

CALCULATED PROPERTIES

• Acid pKa: 3.5147555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.932374
• LogD (pH = 7.4): -2.8720431
• Log P: -1.8877147
• Molar Refractivity: 57.1511 cm^3
• Polarizability: 21.242443 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%