2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-(2H3)methyl(2H2)propanenitrile

• ChemBase ID: 170033
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1cc(c(cc1CC(C)(C#N)NN)OC)O
• Canonical SMILES: NNC(Cc1ccc(c(c1)OC)O)(C#N)C
• InChI: InChI=1S/C11H15N3O2/c1-11(7-12,14-13)6-8-3-4-9(15)10(5-8)16-2/h3-5,14-15H,6,13H2,1-2H3
• InChIKey: HUVIKIJSYLNFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-(^2H₃)methyl(^2H₂)propanenitrile
• IUPAC Traditional name: 2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-(^2H₃)methyl(^2H₂)propanenitrile
• Synonyms: α-Hydrazinyl-4-hydroxy-3-methoxy-α-methyl-benzenepropanenitrile-d5; (+/-)-α-Hydrazino-4-hydroxy-3-methoxy-α-methyl-benzenepropanenitrile-d5; 2-Hydrazino-α-(4-hydroxy-3-methoxybenzyl)propionitrile-d5

Database IDs

• CAS Number: 1189658-77-2
• PubChem SID: 164225943
• PubChem CID: 45039392

CALCULATED PROPERTIES

• Acid pKa: 9.943642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.918114
• LogD (pH = 7.4): 0.92115116
• Log P: 0.9224378
• Molar Refractivity: 72.2299 cm^3
• Polarizability: 23.518599 Å^3
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H713027

Intermediate in the preparation of DOPA-decarboxylase inhibitors.

REFERENCES

• Sletzinger, M., et al.: J. Med. Chem., 6, 101 (1963)