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CAS 259655-01-1 6,8-Difluorochroman-4-one molecular structure lightbox
CAS RN: 259655-01-1

6,8-Difluorochroman-4-one

  • Product code: SSC-122700
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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: 1g, 0.25g, 0.1g, 5g
  • 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 259655-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Hong Kong Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

259655-01-1 / 6,8-difluoro-2,3-dihydrochromen-4-one

Standard CAS: 259655-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259655-01-1
Multi CAS
No
Molecular Formula
C9H6F2O2
Molecular Weight
184.140000
Exact Mass
184.033586
SMILES
C1COC2=C(C1=O)C=C(C=C2F)F
InChI
InChI=1S/C9H6F2O2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
InChIKey
IYQNYCVNEQXHGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
40.8
TPSA
26.3

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.47

Drug-likeness / Medicinal Chemistry

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

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