4-[(diethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33769
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: c1(c(c(on1)C)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1c(C)onc1C(=O)O)CC
• InChI: InChI=1S/C10H16N2O3/c1-4-12(5-2)6-8-7(3)15-11-9(8)10(13)14/h4-6H2,1-3H3,(H,13,14)
• InChIKey: OBEDWEOLGXSVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-[(diethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid; 4-[(Diethylamino)methyl]-5-methylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 893749-99-0
• MDL Number: MFCD06804402
• PubChem SID: 160997076
• PubChem CID: 16490808

CALCULATED PROPERTIES

• Acid pKa: 3.625109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4920888
• LogD (pH = 7.4): -1.5275322
• Log P: -1.4899998
• Molar Refractivity: 57.5738 cm^3
• Polarizability: 21.203093 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%