CAS RN: 1432060-81-5
5-Bromo-3-fluoro-thiophene-2-carboxylic acid
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- Product code: starshine_CAS1432060-81-5
- Purity/Analytical Methods: >99.0%
1432060-81-5 / 5-bromo-3-fluorothiophene-2-carboxylic acid
Basic Information
CAS
1432060-81-5
Multi CAS
No
Molecular Formula
C5H2BrFO2S
Molecular Weight
225.040000
Exact Mass
223.894290
SMILES
C1=C(SC(=C1F)C(=O)O)Br
InChI
InChI=1S/C5H2BrFO2S/c6-3-1-2(7)4(10-3)5(8)9/h1H,(H,8,9)
InChIKey
ONHOZYXSDNJTIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.94
TPSA
37.3
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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