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[ CAS No. 130985-79-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130985-79-4
Chemical Structure| 130985-79-4
Structure of 130985-79-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 130985-79-4 ]

CAS No. :130985-79-4 MDL No. :MFCD18483183
Formula : C6H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :OUCMHHDNEZEEFG-UHFFFAOYSA-N
M.W : 137.65 Pubchem ID :54592666
Synonyms :

Calculated chemistry of [ 130985-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.72
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.59 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -2.18
Solubility : 0.909 mg/ml ; 0.0066 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 1.84 mg/ml ; 0.0134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 130985-79-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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