CAS RN: 2055398-37-1
4-Fluoro-5-methyl-biphenyl-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS2055398-37-1
- Purity/Analytical Methods: >99.0%
2055398-37-1 / 2-fluoro-3-methyl-5-phenylbenzoic acid
Basic Information
CAS
2055398-37-1
Multi CAS
No
Molecular Formula
C14H11FO2
Molecular Weight
230.230000
Exact Mass
230.074308
SMILES
CC1=CC(=CC(=C1F)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H11FO2/c1-9-7-11(10-5-3-2-4-6-10)8-12(13(9)15)14(16)17/h2-8H,1H3,(H,16,17)
InChIKey
UJXISFPNQJTRLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.53
TPSA
37.3
LogP / Solubility
WLOGP
3.5
MLOGP
3.08
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 2055405-79-1 tert-butyl 8-azaspiro[4.5]dec-1-ylcarbamate hydrochloride molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
tert-butyl 8-azaspiro[4.5]dec-1-ylcarbamate hydrochloride
- CAS RN: 2055405-79-1
- Product Code: SSC-096741
-
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate hydrochloride
- CAS RN: 2055405-85-9
- Product Code: SSC-096742
-
4-Piperidineacetic acid, 1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)-1H-indol-1-yl]methyl]benzoyl]-
- CAS RN: 2055496-11-0
- Product Code: starshine_CAS2055496-11-0
- Purity/Analytical method: >99.0%
-
3-Pyridinamine, 2-bromo-4-methyl-6-(trifluoromethyl)-
- CAS RN: 2055497-17-9
- Product Code: SSC-096746
-
-
(2S)-2-AMINO-2-(5-CHLORO-3-FLUOROPHENYL)ETHAN-1-OL HYDROCHLORIDE
- CAS RN: 2055576-85-5
- Product Code: SSC-096753
![CAS 2055405-79-1 tert-butyl 8-azaspiro[4.5]dec-1-ylcarbamate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055405-79-1.png)
![CAS 2055405-85-9 methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055405-85-9.gif)
![CAS 2055496-11-0 4-Piperidineacetic acid, 1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)-1H-indol-1-yl]methyl]benzoyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055496-11-0.png)
