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CAS 387350-55-2 (2E)-3-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)PROPENOICACID molecular structure lightbox
CAS RN: 387350-55-2

(2E)-3-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)PROPENOICACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS387350-55-2
  • Purity/Analytical Methods: >99.0%
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387350-55-2 / 3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid

Standard CAS: 387350-55-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
387350-55-2
Multi CAS
Yes
Molecular Formula
C10F2H6O4
Molecular Weight
228.150000
Exact Mass
228.023415
InChI
InChI=1S/C10H6F2O4/c11-10(12)15-7-3-1-6(2-4-9(13)14)5-8(7)16-10/h1-5H,(H,13,14)/b4-2+
InChIKey
KODLBMVQFGJDOK-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.31
TPSA
55.76

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.8
Consensus LogP
2.26
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.62

Drug-likeness / Medicinal Chemistry

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

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