3-(2-bromo-4,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

• ChemBase ID: 162781
• Molecular Formular: C10H13BrN2O4
• Molecular Mass: 305.12522
• Monoisotopic Mass: 304.00586891
• SMILES: c1(cc(c(cc1CC(C)(C(=O)O)NN)O)O)Br
• Canonical SMILES: NNC(C(=O)O)(Cc1cc(O)c(cc1Br)O)C
• InChI: InChI=1S/C10H13BrN2O4/c1-10(13-12,9(16)17)4-5-2-7(14)8(15)3-6(5)11/h2-3,13-15H,4,12H2,1H3,(H,16,17)
• InChIKey: ZIBONFZRHFUWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
• IUPAC Traditional name: 3-(2-bromo-4,5-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
• Synonyms: 2-Bromo-α-hydrazinyl-4,5-dihydroxy-α-methylbenzenepropanoic Acid; 2-Bromo Carbidopa

Database IDs

• CAS Number: 1246817-47-9
• PubChem SID: 162256916
• PubChem CID: 71314224

CALCULATED PROPERTIES

• Acid pKa: 2.7543004
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.9630691
• LogD (pH = 7.4): -1.9397544
• Log P: -0.7730959
• Molar Refractivity: 76.3911 cm^3
• Polarizability: 25.285679 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B682075

A derivative of Carbidopa.