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[ CAS No. 22728-89-8 ] {[proInfo.proName]}

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Chemical Structure| 22728-89-8
Chemical Structure| 22728-89-8
Structure of 22728-89-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22728-89-8 ]

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Product Details of [ 22728-89-8 ]

CAS No. :22728-89-8 MDL No. :MFCD00236806
Formula : C5H10ClNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QRBMPUYOGOCYDJ-AENDTGMFSA-N
M.W : 183.59 Pubchem ID :56828183
Synonyms :
Chemical Name :D-Aspartic acid-b-methyl ester hydrochloride

Calculated chemistry of [ 22728-89-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.88
TPSA : 89.62 ?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) : -8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.63
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : -2.8
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.31
Solubility : 377.0 mg/ml ; 2.05 mol/l
Class : Highly soluble
Log S (Ali) : 0.26
Solubility : 333.0 mg/ml ; 1.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.6
Solubility : 724.0 mg/ml ; 3.94 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 22728-89-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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