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CAS 214491-43-7 6,8-DIFLUORO-4-METHYL-UMBELLIFERYL PHOSPHATE molecular structure lightbox
CAS RN: 214491-43-7

6,8-DIFLUORO-4-METHYL-UMBELLIFERYL PHOSPHATE

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Batchno.20260304 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS214491-43-7
  • Purity/Analytical Methods: >99.0%
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214491-43-7 / (6,8-difluoro-4-methyl-2-oxochromen-7-yl) dihydrogen phosphate

Standard CAS: 214491-43-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214491-43-7
Multi CAS
No
Molecular Formula
C10H7F2O6P
Molecular Weight
292.130000
Exact Mass
291.994831
SMILES
CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)(O)O)F
InChI
InChI=1S/C10H7F2O6P/c1-4-2-7(13)17-9-5(4)3-6(11)10(8(9)12)18-19(14,15)16/h2-3H,1H3,(H2,14,15,16)
InChIKey
DZANYXOTJVLAEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.81
TPSA
96.97

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
0.4
Consensus LogP
1.3
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

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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