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CAS 1053265-65-8 1-broMo-2-(broMoMethyl)-4,4-diMethylcyclohex-1-ene molecular structure lightbox
CAS RN: 1053265-65-8

1-broMo-2-(broMoMethyl)-4,4-diMethylcyclohex-1-ene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1053265-65-8
  • Purity/Analytical Methods: >99.0%
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1053265-65-8 / 1-bromo-2-(bromomethyl)-4,4-dimethylcyclohexene

1-bromo-2-(bromomethyl)-4,4-dimethylcyclohex-1-ene | 1-bromo-2-(bromomethyl)-4,4-dimethylcyclohexene | MFCD23099032

Standard CAS: 1053265-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1053265-65-8
Multi CAS
No
Molecular Formula
C9H14Br2
Molecular Weight
282.020000
Exact Mass
281.944180
SMILES
CC1(CCC(=C(C1)CBr)Br)C
InChI
InChI=1S/C9H14Br2/c1-9(2)4-3-8(11)7(5-9)6-10/h3-6H2,1-2H3
InChIKey
YMYLRPHPDYKLJX-UHFFFAOYSA-N
Synonyms
1-bromo-2-(bromomethyl)-4,4-dimethylcyclohex-1-ene 1-bromo-2-(bromomethyl)-4,4-dimethylcyclohexene MFCD23099032 C9H14Br2 SCHEMBL3822317

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.78
Rotatable bonds
1
Molar refractivity
57.38
TPSA
0.0000

LogP / Solubility

WLOGP
4.24
MLOGP
3.74
XLogP3
3.4
Consensus LogP
3.79
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

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)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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