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[ CAS No. 1177354-16-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1177354-16-3
Chemical Structure| 1177354-16-3
Structure of 1177354-16-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1177354-16-3 ]

CAS No. :1177354-16-3 MDL No. :MFCD09971351
Formula : C11H24ClN Boiling Point : -
Linear Structure Formula :- InChI Key :XTJFNOZGVDZKJH-UHFFFAOYSA-N
M.W : 205.77 Pubchem ID :45286052
Synonyms :

Calculated chemistry of [ 1177354-16-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.29
TPSA : 26.02 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) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0768 mg/ml ; 0.000373 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0155 mg/ml ; 0.0000752 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.949 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.5

Safety of [ 1177354-16-3 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P270-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P312+P330 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1177354-16-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1177354-16-3 ]
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