CAS RN: 86427-02-3
3-Chlorothiophene-2-carbonyl chloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS86427-02-3
- Purity/Analytical Methods: >99.0%
86427-02-3 / 3-chlorothiophene-2-carbonyl chloride
Basic Information
CAS
86427-02-3
Multi CAS
No
Molecular Formula
C5H2CL2OS
Molecular Weight
181.040000
Exact Mass
179.920341
InChI
InChI=1S/C5H2Cl2OS/c6-3-1-2-9-4(3)5(7)8/h1-2H
InChIKey
GCPHKTQMABHWPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.51
TPSA
17.07
LogP / Solubility
WLOGP
2.78
MLOGP
2.44
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-1.85
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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