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CAS 149947-19-3 4-Bromo-2-fluorocinnamic acid molecular structure lightbox
CAS RN: 149947-19-3

4-Bromo-2-fluorocinnamic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260616 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS149947-19-3
  • Purity/Analytical Methods: >99.0%
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149947-19-3 / 3-(4-bromo-2-fluorophenyl)prop-2-enoic acid

Standard CAS: 149947-19-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149947-19-3
Multi CAS
No
Molecular Formula
C9H6BrFO2
Molecular Weight
245.040000
Exact Mass
243.953520
SMILES
C1=CC(=C(C=C1Br)F)C=CC(=O)O
InChI
InChI=1S/C9H6BrFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
SVJGKQYKYNDYMU-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.77
TPSA
37.3

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.31

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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