(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate

• ChemBase ID: 44449
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: c1(c(ccc(c1)CC(C(=O)O)(NN)C)O)O.O
• Canonical SMILES: NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C.O
• InChI: InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
• InChIKey: QTAOMKOIBXZKND-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate
• IUPAC Traditional name: carbidopa hydrate
• Synonyms: (S)-Carbidopa

Database IDs

• CAS Number: 38821-49-7
• MDL Number: MFCD00889211
• PubChem SID: 162049212
• PubChem CID: 38101

CALCULATED PROPERTIES

• Acid pKa: 3.5892224
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.3181038
• LogD (pH = 7.4): -2.5354536
• Log P: -1.1881938
• Molar Refractivity: 68.7683 cm^3
• Polarizability: 22.328514 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99%