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CAS 10409-46-8 2-Chloro-2-methylcyclohexanone molecular structure lightbox
CAS RN: 10409-46-8

2-Chloro-2-methylcyclohexanone

  • Product code: SSC-005855
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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 10409-46-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

10409-46-8 / 2-chloro-2-methylcyclohexan-1-one

Cyclohexanone, 2-chloro-2-methyl- | RefChem:1082589 | 2-Chloro-2-methylcyclohexanone

Standard CAS: 10409-46-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10409-46-8
Multi CAS
Yes
Molecular Formula
C7H11ClO
Molecular Weight
146.610000
Exact Mass
146.049843
SMILES
CC1(CCCCC1=O)Cl
InChI
InChI=1S/C7H11ClO/c1-7(8)5-3-2-4-6(7)9/h2-5H2,1H3
InChIKey
IDRWHLQDVSLCBJ-UHFFFAOYSA-N
Synonyms
Cyclohexanone, 2-chloro-2-methyl- RefChem:1082589 2-Chloro-2-methylcyclohexanone 2-chloro-2-methylcyclohexan-1-one Cyclohexanone,2-chloro-2-methyl-

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
H-bond acceptors
1
Molar refractivity
37.73
TPSA
17.07

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.7
Consensus LogP
1.9
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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