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CAS 144464-64-2 Methanesulfonic acid, 1,1,1-trifluoro-, 5,6,7,8-tetrahydro-5-oxo-2-naphthalenyl ester molecular structure lightbox
CAS RN: 144464-64-2

Methanesulfonic acid, 1,1,1-trifluoro-, 5,6,7,8-tetrahydro-5-oxo-2-naphthalenyl ester

  • Product code: starshine_CAS144464-64-2
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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 144464-64-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

144464-64-2 / (5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate

Standard CAS: 144464-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144464-64-2
Multi CAS
No
Molecular Formula
C11H9F3O4S
Molecular Weight
294.250000
Exact Mass
294.017364
SMILES
C1CC2=C(C=CC(=C2)OS(=O)(=O)C(F)(F)F)C(=O)C1
InChI
InChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-8-4-5-9-7(6-8)2-1-3-10(9)15/h4-6H,1-3H2
InChIKey
CRNSFSVRJRVRHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.31
TPSA
60.44

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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