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[ CAS No. 10433-52-0 ] {[proInfo.proName]}

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Chemical Structure| 10433-52-0
Chemical Structure| 10433-52-0
Structure of 10433-52-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10433-52-0 ]

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Product Details of [ 10433-52-0 ]

CAS No. :10433-52-0 MDL No. :MFCD00065936
Formula : C10H13NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IDGQXGPQOGUGIX-SECBINFHSA-N
M.W : 195.22 Pubchem ID :112114
Synonyms :

Calculated chemistry of [ 10433-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.39
TPSA : 72.55 ?2

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) : -8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : -0.96
Log Po/w (WLOGP) : 0.46
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : -0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.43
Solubility : 72.1 mg/ml ; 0.369 mol/l
Class : Very soluble
Log S (Ali) : -0.08
Solubility : 163.0 mg/ml ; 0.835 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.89 mg/ml ; 0.00968 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 10433-52-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10433-52-0 ]

* 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 [ 10433-52-0 ]

[ 10433-52-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1233494-98-8 ]
  • [ 10433-52-0 ]
  • 2
  • [ 24424-99-5 ]
  • [ 10433-52-0 ]
  • [ 79069-15-1 ]
YieldReaction ConditionsOperation in experiment
3 and 4: (Scheme 1): The corresponding O-benzyl protected D- or L-serine 1 or 2 (5.00 g, 25.6 mmol) was added slowly to a suspension of Li-AlH4 (1.46 g, 38.5 mmol) in THF (100 ml). The resulting mixture was heated under reflux for 5 hours and then cooled to 0 C. Excess LiAlH4 was subsequently quenched with 10% NaOH aq. (6 ml) and water (6 ml). The slurry was stirred at ambient temperature for 30 minutes and Boc2O (6.15 g, 28.2 mmol) in dichloromethane (20 ml) was added. The reaction mixture was stirred over night and filtered over a short path of silica. Evaporation of the solvents and recrystallization from MTBE and pentane provided the products 3 or 4 (8.18 g).
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