4-(1H-imidazol-1-ylmethyl)-3-methyl-1,2-oxazole-5-carboxylic acid hydrobromide

• ChemBase ID: 55758
• Molecular Formular: C9H10BrN3O3
• Molecular Mass: 288.098
• Monoisotopic Mass: 286.9905532
• SMILES: o1c(c(c(n1)C)Cn1ccnc1)C(=O)O.Br
• Canonical SMILES: Cc1noc(c1Cn1cncc1)C(=O)O.Br
• InChI: InChI=1S/C9H9N3O3.BrH/c1-6-7(4-12-3-2-10-5-12)8(9(13)14)15-11-6;/h2-3,5H,4H2,1H3,(H,13,14);1H
• InChIKey: PQVHSPDOIPENOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-3-methyl-1,2-oxazole-5-carboxylic acid hydrobromide
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-3-methyl-1,2-oxazole-5-carboxylic acid hydrobromide
• Synonyms: 4-(1H-Imidazol-1-ylmethyl)-3-methylisoxazole-5-carboxylic acid hydrobromide

Database IDs

• MDL Number: MFCD19103341
• PubChem SID: 162060521
• PubChem CID: 56773741

CALCULATED PROPERTIES

• Acid pKa: 2.7403202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9662237
• LogD (pH = 7.4): -1.6770747
• Log P: -0.9490276
• Molar Refractivity: 51.6893 cm^3
• Polarizability: 18.732517 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false