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

• ChemBase ID: 33771
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(c(c(on1)C)CN1CCC(CC1)C)C(=O)O
• Canonical SMILES: CC1CCN(CC1)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C12H18N2O3/c1-8-3-5-14(6-4-8)7-10-9(2)17-13-11(10)12(15)16/h8H,3-7H2,1-2H3,(H,15,16)
• InChIKey: UXKGSSSJURGDSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[(4-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-methyl-4-[(4-methylpiperidin-1-yl)methyl]isoxazole-3-carboxylic acid; 5-Methyl-4-[(4-methylpiperidin-1-yl)methyl]-isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 1119452-18-4
• MDL Number: MFCD12026931
• PubChem SID: 160997078
• PubChem CID: 25219355

CALCULATED PROPERTIES

• Acid pKa: 3.5164874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0700074
• LogD (pH = 7.4): -1.0927626
• Log P: -1.0682195
• Molar Refractivity: 64.7672 cm^3
• Polarizability: 24.148249 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false