methyl 2-hydroxy-5-(2-{[2-(2H3)methyl(2H6)propan-2-yl]imino}acetyl)benzoate

• ChemBase ID: 173040
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1c(c(ccc1C(=O)/C=N/C(C)(C)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1O)C(=O)/C=N/C(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)15-8-12(17)9-5-6-11(16)10(7-9)13(18)19-4/h5-8,16H,1-4H3
• InChIKey: PSJNURWCWILCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-(2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]imino}acetyl)benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-(2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]imino}acetyl)benzoate
• Synonyms: 5-[2-[(1,1-Dimethylethyl-d9)imino]acetyl]-2-hydroxybenzoic Acid Methyl Ester; Methyl 2-Hydroxy-5-(2-tert-butyl-d9-imino-1-oxoethyl)benzoate; Methyl 5-[(tert-Butylimino)acetyl]salicylate-d9

Database IDs

• CAS Number: 1185239-25-1
• PubChem SID: 164228950
• PubChem CID: 46782199

CALCULATED PROPERTIES

• Acid pKa: 8.008484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.258913
• LogD (pH = 7.4): 3.166074
• Log P: 3.260773
• Molar Refractivity: 72.0827 cm^3
• Polarizability: 27.203579 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid