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[ CAS No. 61302-99-6 ] {[proInfo.proName]}

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Chemical Structure| 61302-99-6
Chemical Structure| 61302-99-6
Structure of 61302-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61302-99-6 ]

CAS No. :61302-99-6 MDL No. :MFCD22056408
Formula : C4H11ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :UHWFDFLWTAIHRE-AENDTGMFSA-N
M.W : 138.60 Pubchem ID :71755496
Synonyms :

Calculated chemistry of [ 61302-99-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.02
TPSA : 55.12 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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : -0.12
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.9
Consensus Log Po/w : -0.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.46
Solubility : 48.0 mg/ml ; 0.347 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 40.7 mg/ml ; 0.294 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.27
Solubility : 74.6 mg/ml ; 0.538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 61302-99-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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