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CAS 1195-91-1 2-BROMO-5,5-DIMETHYL-1,3-CYCLOHEXANDIONE molecular structure lightbox
CAS RN: 1195-91-1

2-BROMO-5,5-DIMETHYL-1,3-CYCLOHEXANDIONE

  • Product code: SSC-020044
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1195-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1195-91-1 / 2-bromo-5,5-dimethylcyclohexane-1,3-dione

1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl- | DTXSID6061602 | RefChem:414177

Standard CAS: 1195-91-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1195-91-1
Multi CAS
Yes
Molecular Formula
C8H11BrO2
Molecular Weight
219.080000
Exact Mass
217.994240
SMILES
CC1(CC(=O)C(C(=O)C1)Br)C
InChI
InChI=1S/C8H11BrO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3
InChIKey
OCXANUSFMRALNG-UHFFFAOYSA-N
Synonyms
1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl- DTXSID6061602 RefChem:414177 DTXCID4033508 2-bromo-5,5-dimethylcyclohexane-1,3-dione

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
45.74
TPSA
34.14

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.84

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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