CAS RN: 1034188-24-3
4-Bromo-5-(trifluoromethyl)thiophene-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS1034188-24-3
- Purity/Analytical Methods: >99.0%
1034188-24-3 / 4-bromo-5-(trifluoromethyl)thiophene-2-carboxylic acid
4-bromo-5-(trifluoromethyl)thiophene-2-carboxylic acid | MFCD28099386 | SCHEMBL2935910
Basic Information
CAS
1034188-24-3
Multi CAS
No
Molecular Formula
C6H2BrF3O2S
Molecular Weight
275.050000
Exact Mass
273.891100
SMILES
C1=C(SC(=C1Br)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H2BrF3O2S/c7-2-1-3(5(11)12)13-4(2)6(8,9)10/h1H,(H,11,12)
InChIKey
DENYCWOEDSVUSJ-UHFFFAOYSA-N
Synonyms
4-bromo-5-(trifluoromethyl)thiophene-2-carboxylic acid
MFCD28099386
SCHEMBL2935910
4-bromo-5-(trifluoromethyl)-2-thiophenecarboxylic acid
AKOS024261430
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.98
TPSA
37.3
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
4-(cyclohex-1-en-1-yl)-3-(trifluoromethyl)benzoic acid
- CAS RN: 1034188-31-2
- Product Code: SSC-004942
-
p38α inhibitor 1
- CAS RN: 1034189-82-6
- Product Code: starshine_CAS1034189-82-6
- Purity/Analytical method: >99.0%
-
(S)-3-(2-aMino-3-MethylbutanaMido)propane-1-sulfonic acid
- CAS RN: 1034190-08-3
- Product Code: starshine_CAS1034190-08-3
- Purity/Analytical method: >99.0%
-
-
Ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
- CAS RN: 1034197-35-7
- Product Code: starshine_CAS1034197-35-7
- Purity/Analytical method: >99.0%
-
3-(CHLOROMETHYL)-4,5-DIMETHYL-4H-1,2,4-TRIAZOLE HYDROCHLORIDE
- CAS RN: 1034197-53-9
- Product Code: SSC-004944
