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CAS 165115-37-7 7-(TRIFLUOROMETHYL)ISOCHROMAN molecular structure lightbox
CAS RN: 165115-37-7

7-(TRIFLUOROMETHYL)ISOCHROMAN

  • Product code: SSC-072177
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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 165115-37-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

165115-37-7 / 7-(trifluoromethyl)-3,4-dihydro-1H-isochromene

Standard CAS: 165115-37-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165115-37-7
Multi CAS
No
Molecular Formula
C10H9F3O
Molecular Weight
202.170000
Exact Mass
202.060549
SMILES
C1COCC2=C1C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C10H9F3O/c11-10(12,13)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5H,3-4,6H2
InChIKey
SHAWFTYKXYILJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
Molar refractivity
44.8
TPSA
9.23

LogP / Solubility

WLOGP
2.78
MLOGP
2.44
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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