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CAS 223749-70-0 2,2-Dimethyl-6-( 4,4,4-trifluorobu toxy)-2H-chrom ene molecular structure lightbox
CAS RN: 223749-70-0

2,2-Dimethyl-6-( 4,4,4-trifluorobu toxy)-2H-chrom ene

  • Product code: SSC-109086
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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: ≥97%
  • 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 223749-70-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

223749-70-0 / 2,2-dimethyl-6-(4,4,4-trifluorobutoxy)chromene

Standard CAS: 223749-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223749-70-0
Multi CAS
No
Molecular Formula
C15H17F3O2
Molecular Weight
286.290000
Exact Mass
286.118064
SMILES
CC1(C=CC2=C(O1)C=CC(=C2)OCCCC(F)(F)F)C
InChI
InChI=1S/C15H17F3O2/c1-14(2)8-6-11-10-12(4-5-13(11)20-14)19-9-3-7-15(16,17)18/h4-6,8,10H,3,7,9H2,1-2H3
InChIKey
IAELHYITLRGWSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
70.97
TPSA
18.46

LogP / Solubility

WLOGP
4.59
MLOGP
4.05
XLogP3
4.6
Consensus LogP
4.41
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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