methyl (2S)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoate

• ChemBase ID: 59568
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1(nnc2c(c1=O)cccc2)[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](n1nnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C11H11N3O3/c1-7(11(16)17-2)14-10(15)8-5-3-4-6-9(8)12-13-14/h3-7H,1-2H3/t7-/m0/s1
• InChIKey: SOIJMJMOFDJXPU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• Synonyms: Methyl (2S)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-propanoate; (S)-methyl 2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)propanoate

Database IDs

• MDL Number: MFCD09749789
• PubChem SID: 162064331
• PubChem CID: 16394974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.205302
• LogD (pH = 7.4): 2.205302
• Log P: 2.205302
• Molar Refractivity: 63.4254 cm^3
• Polarizability: 22.31468 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false