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CAS 183742-84-9 1,3-Cyclohexanedione,2,2-difluoro-(9CI) molecular structure lightbox
CAS RN: 183742-84-9

1,3-Cyclohexanedione,2,2-difluoro-(9CI)

  • Product code: SSC-084993
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 5g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 183742-84-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

183742-84-9 / 2,2-difluorocyclohexane-1,3-dione;hydrate

Standard CAS: 183742-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183742-84-9
Multi CAS
No
Molecular Formula
C6H8F2O3
Molecular Weight
166.120000
Exact Mass
166.044150
SMILES
C1CC(=O)C(C(=O)C1)(F)F.O
InChI
InChI=1S/C6H6F2O2.H2O/c7-6(8)4(9)2-1-3-5(6)10;/h1-3H2;1H2
InChIKey
AEVHMICZCMOUSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.43
TPSA
65.64

LogP / Solubility

WLOGP
0.12
MLOGP
0.1
XLogP3
0.12
Consensus LogP
0.11
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.84
Class (SILICOS-IT)
Very 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)
-3.65

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
1.5

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