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CAS 796119-63-6 Methyl 3-hydroxy-5-(trifluoroMethyl)benzoate molecular structure lightbox
CAS RN: 796119-63-6

Methyl 3-hydroxy-5-(trifluoroMethyl)benzoate

  • Product code: SSC-188743
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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: 5g
  • 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 796119-63-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

796119-63-6 / methyl 3-hydroxy-5-(trifluoromethyl)benzoate

Standard CAS: 796119-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796119-63-6
Multi CAS
No
Molecular Formula
C9F3H7O3
Molecular Weight
220.140000
Exact Mass
220.034729
InChI
InChI=1S/C9H7F3O3/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h2-4,13H,1H3
InChIKey
GUXYNJAVRSXZCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.45
TPSA
46.53

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-2.5

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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