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CAS 82747-36-2 6,7-DIHYDROXY-4-(TRIFLUOROMETHYL)COUMARIN molecular structure lightbox
CAS RN: 82747-36-2

6,7-DIHYDROXY-4-(TRIFLUOROMETHYL)COUMARIN

  • Product code: SSC-190799
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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 82747-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

82747-36-2 / 6,7-dihydroxy-4-(trifluoromethyl)chromen-2-one

Standard CAS: 82747-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82747-36-2
Multi CAS
No
Molecular Formula
C10F3H5O4
Molecular Weight
246.140000
Exact Mass
246.013993
InChI
InChI=1S/C10H5F3O4/c11-10(12,13)5-2-9(16)17-8-3-7(15)6(14)1-4(5)8/h1-3,14-15H
InChIKey
BDMVLEVZUIZPRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.82
TPSA
70.67

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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