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[ CAS No. 87694-49-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 87694-49-3
Chemical Structure| 87694-49-3
Structure of 87694-49-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87694-49-3 ]

CAS No. :87694-49-3 MDL No. :MFCD00151859
Formula : C10H20N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PWQIGBOSLQHOBT-ZETCQYMHSA-N
M.W : 232.28 Pubchem ID :11806530
Synonyms :
(S)-2-((tert-Butoxycarbonyl)amino)-N-methoxy-N-methylpropanamide;(S)-2-(tert-Butoxycarbonylamino)-N-methoxy-N-methylpropionamide

Calculated chemistry of [ 87694-49-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.88
TPSA : 67.87 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 9.43 mg/ml ; 0.0406 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 2.79 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.07
Solubility : 19.5 mg/ml ; 0.0841 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.3

Safety of [ 87694-49-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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