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[ CAS No. 38821-49-7 ] {[proInfo.proName]}

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Chemical Structure| 38821-49-7
Chemical Structure| 38821-49-7
Structure of 38821-49-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38821-49-7 ]

CAS No. :38821-49-7 MDL No. :MFCD00889211
Formula : C10H16N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :QTAOMKOIBXZKND-PPHPATTJSA-N
M.W : 244.24 Pubchem ID :38101
Synonyms :
Carbidopa (hydrate);S(-)-Carbidopa;(S)-(-)-Carbidopa monohydrate

Calculated chemistry of [ 38821-49-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 6.0
Molar Refractivity : 60.24
TPSA : 125.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -2.64
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : -2.75
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : -1.1

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.31
Solubility : 501.0 mg/ml ; 2.05 mol/l
Class : Highly soluble
Log S (Ali) : 0.56
Solubility : 892.0 mg/ml ; 3.65 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.16
Solubility : 16.8 mg/ml ; 0.0689 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 38821-49-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38821-49-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 38821-49-7 ]

[ 38821-49-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 37178-37-3 ]
  • [ 38821-49-7 ]
YieldReaction ConditionsOperation in experiment
Procedure 1 Procedure 1 Carbidopa monohydrate was granulated with a wetting agent and several excipients to form a carbidopa monohydrate granulate (Table 2). The carbidopa monohydrate granulate was then mixed with LDEE, a carrier and several excipients (Table 3).
YieldReaction ConditionsOperation in experiment
17 LDME/Carbidopa Monohydrate Combination EXAMPLE 17 LDME/Carbidopa Monohydrate Combination Conditions: medium=HCl 0.1 N; volume=750 ml; speed=50 rpm; temperature=37° C. Time: 5 min % of dissolved Carbidopa: 94% % of dissolved LDME: 99%
  • 3
  • [ 1426847-87-1 ]
  • [ 38821-49-7 ]
YieldReaction ConditionsOperation in experiment
With dimethyl amine In tetrahydrofuran; isopropyl alcohol
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