methyl 4-(1H-1,2,3-benzotriazol-1-yl)-3-oxobutanoate

• ChemBase ID: 62581
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1n(c2c(n1)cccc2)CC(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)Cn1nnc2c1cccc2
• InChI: InChI=1S/C11H11N3O3/c1-17-11(16)6-8(15)7-14-10-5-3-2-4-9(10)12-13-14/h2-5H,6-7H2,1H3
• InChIKey: KTMCAXNSDJUIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-1,2,3-benzotriazol-1-yl)-3-oxobutanoate
• IUPAC Traditional name: methyl 4-(1,2,3-benzotriazol-1-yl)-3-oxobutanoate
• Synonyms: 4-Benzotriazol-1-yl-3-oxo-butyric acid methyl ester

Database IDs

• MDL Number: MFCD16621794
• PubChem SID: 162028320
• PubChem CID: 46949916

CALCULATED PROPERTIES

• Acid pKa: 10.602279
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5040156
• LogD (pH = 7.4): 1.5037506
• Log P: 1.2706896
• Molar Refractivity: 70.023 cm^3
• Polarizability: 23.830666 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false