methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate

• ChemBase ID: 163637
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: c1cc(c(cc1CC(C)(C(=O)OC)NN)O)O
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)O)O)(NN)C
• InChI: InChI=1S/C11H16N2O4/c1-11(13-12,10(16)17-2)6-7-3-4-8(14)9(15)5-7/h3-5,13-15H,6,12H2,1-2H3
• InChIKey: IETYBXLXKYRFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
• Synonyms: α-Hydrazinyl-3,4-dihydroxy-α-methylbenzenepropanoic Acid Methyl Ester; α-Hydrazino-3,4-dihydroxy-α-methylhydrocinnamic Acid Methyl Ester; Carbidopa Methyl Ester

Database IDs

• CAS Number: 91431-01-5
• PubChem SID: 162257772
• PubChem CID: 13589972

CALCULATED PROPERTIES

• Acid pKa: 9.28453
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.7800465
• LogD (pH = 7.4): 0.8577268
• Log P: 0.86448896
• Molar Refractivity: 73.5374 cm^3
• Polarizability: 24.401339 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C175980

Carbidopa (C175915) prodrug.