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

• ChemBase ID: 163636
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1cc(c(cc1CC(C)(C(=O)OCC)NN)O)O
• Canonical SMILES: CCOC(=O)C(Cc1ccc(c(c1)O)O)(NN)C
• InChI: InChI=1S/C12H18N2O4/c1-3-18-11(17)12(2,14-13)7-8-4-5-9(15)10(16)6-8/h4-6,14-16H,3,7,13H2,1-2H3
• InChIKey: IVYOMTNVXXPNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91908-71-3
• PubChem SID: 162257771
• PubChem CID: 21964632

CALCULATED PROPERTIES

• Acid pKa: 9.28453
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1368548
• LogD (pH = 7.4): 1.2145348
• Log P: 1.2212969
• Molar Refractivity: 78.286 cm^3
• Polarizability: 26.233883 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C175975

Carbidopa (C175915) prodrug.