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CAS 1121-49-9 BROMOMETHYLENECYCLOHEXANE 96 molecular structure lightbox
CAS RN: 1121-49-9

BROMOMETHYLENECYCLOHEXANE 96

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  • Product code: starshine_CAS1121-49-9
  • Purity/Analytical Methods: >99.0%
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1121-49-9 / bromomethylidenecyclohexane

Bromomethylenecyclohexane | DTXSID40340518 | RefChem:570372

Standard CAS: 1121-49-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1121-49-9
Multi CAS
Yes
Molecular Formula
C7H11Br
Molecular Weight
175.070000
Exact Mass
174.004410
SMILES
C1CCC(=CBr)CC1
InChI
InChI=1S/C7H11Br/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
InChIKey
OVYGOCFMWWWMBP-UHFFFAOYSA-N
Synonyms
Bromomethylenecyclohexane DTXSID40340518 RefChem:570372 DTXCID20291599 625-388-4

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Molar refractivity
40.1
TPSA
0.0000

LogP / Solubility

WLOGP
3.23
MLOGP
2.84
XLogP3
3
Consensus LogP
3.02
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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