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[ CAS No. 61478-26-0 ] tert-Butyl (2S,4R)-4-hydroxy-2-hydroxymethylpyrrolidine-1-carboxylate

Cat. No.: A158147
Chemical Structure| 61478-26-0
Chemical Structure| 61478-26-0
Structure of 61478-26-0 * Storage: Inert atmosphere,Room Temperature
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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 61478-26-0 ]

CAS No. :61478-26-0 MDL No. :MFCD02094386
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UFJNFQNQLMGUTQ-JGVFFNPUSA-N
M.W : 217.26 Pubchem ID :11275979
Synonyms :
Chemical Name :Boc-Hyp-OL

Calculated chemistry of [ 61478-26-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.92
TPSA : 70.0 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) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 25.6 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 20.2 mg/ml ; 0.093 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.03
Solubility : 205.0 mg/ml ; 0.942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 61478-26-0 ]

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