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CAS 126918-17-0 (2R)-1-(2,4-difluorophenyl)-2-(tetrahydro-2H-pyran-2-yloxy)propan-1-one molecular structure lightbox
CAS RN: 126918-17-0

(2R)-1-(2,4-difluorophenyl)-2-(tetrahydro-2H-pyran-2-yloxy)propan-1-one

  • Product code: SSC-034221
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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 126918-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

126918-17-0 / (2R)-1-(2,4-difluorophenyl)-2-(oxan-2-yloxy)propan-1-one

Standard CAS: 126918-17-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126918-17-0
Multi CAS
No
Molecular Formula
C14H16F2O3
Molecular Weight
270.270000
Exact Mass
270.106751
SMILES
C[C@H](C(=O)C1=C(C=C(C=C1)F)F)OC2CCCCO2
InChI
InChI=1S/C14H16F2O3/c1-9(19-13-4-2-3-7-18-13)14(17)11-6-5-10(15)8-12(11)16/h5-6,8-9,13H,2-4,7H2,1H3/t9-,13?/m1/s1
InChIKey
PANPCCDZBDSJOU-CGCSKFHYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
64.83
TPSA
35.53

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly 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)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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