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[ CAS No. 184637-11-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 184637-11-4
Chemical Structure| 184637-11-4
Structure of 184637-11-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 184637-11-4 ]

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Product Details of [ 184637-11-4 ]

CAS No. :184637-11-4 MDL No. :MFCD17926506
Formula : C14H20BrNSi Boiling Point : -
Linear Structure Formula :- InChI Key :YNLGCNHZTPJVQK-UHFFFAOYSA-N
M.W : 310.30 Pubchem ID :10518990
Synonyms :

Calculated chemistry of [ 184637-11-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.8
TPSA : 4.93 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.52
Log Po/w (XLOGP3) : 5.57
Log Po/w (WLOGP) : 5.26
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 4.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.53
Solubility : 0.00091 mg/ml ; 0.00000293 mol/l
Class : Moderately soluble
Log S (Ali) : -5.43
Solubility : 0.00114 mg/ml ; 0.00000368 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00128 mg/ml ; 0.00000414 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.18

Safety of [ 184637-11-4 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 184637-11-4 ]

* 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.

  • Upstream synthesis route of [ 184637-11-4 ]

[ 184637-11-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 184637-11-4 ]
  • [ 17826-04-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 10, p. 1831 - 1839
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