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

• ChemBase ID: 31792
• Molecular Formular: C8H13BrN2O3
• Molecular Mass: 265.10442
• Monoisotopic Mass: 264.01095429
• SMILES: c1(c(c(on1)C)CN(C)C)C(=O)O.Br
• Canonical SMILES: CN(Cc1c(C)onc1C(=O)O)C.Br
• InChI: InChI=1S/C8H12N2O3.BrH/c1-5-6(4-10(2)3)7(8(11)12)9-13-5;/h4H2,1-3H3,(H,11,12);1H
• InChIKey: CBOUIUPSQWXQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid hydrobromide
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid hydrobromide
• Synonyms: 4-Dimethylaminomethyl-5-methyl-isoxazole-3-carboxylic acid hydrobromide

Database IDs

• MDL Number: MFCD11506608
• PubChem SID: 160995099
• PubChem CID: 46736537

CALCULATED PROPERTIES

• Acid pKa: 3.6327424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1880758
• LogD (pH = 7.4): -2.3021407
• Log P: -2.1886895
• Molar Refractivity: 48.0766 cm^3
• Polarizability: 17.554123 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