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CAS 682805-00-1 2-FLUORO-4-METHOXYCINNAMIC ACID molecular structure lightbox
CAS RN: 682805-00-1

2-FLUORO-4-METHOXYCINNAMIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS682805-00-1
  • Purity/Analytical Methods: >99.0%
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682805-00-1 / (E)-3-(2-fluoro-4-methoxyphenyl)prop-2-enoic acid

Standard CAS: 682805-00-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
682805-00-1
Multi CAS
Yes
Molecular Formula
C10FH9O3
Molecular Weight
196.170000
Exact Mass
196.053572
InChI
InChI=1S/C10H9FO3/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey
KDSPBZWHHBVYFN-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.62
TPSA
46.53

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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