CAS RN: 1293285-04-7
3-fluoro-2-(pyrimidin-2-yl)benzoic acid
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock1 grade group
- Product code: starshine_CAS1293285-04-7
- Purity/Analytical Methods: >99.0%
1293285-04-7 / 3-fluoro-2-pyrimidin-2-ylbenzoic acid
Basic Information
CAS
1293285-04-7
Multi CAS
No
Molecular Formula
C11H7FN2O2
Molecular Weight
218.180000
Exact Mass
218.049156
SMILES
C1=CC(=C(C(=C1)F)C2=NC=CC=N2)C(=O)O
InChI
InChI=1S/C11H7FN2O2/c12-8-4-1-3-7(11(15)16)9(8)10-13-5-2-6-14-10/h1-6H,(H,15,16)
InChIKey
NWDXVJNAXAQTFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.39
TPSA
63.08
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.5
Consensus LogP
1.74
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
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
-
-
5,6-difluoro-4,7-bis-(5-bromo-4-(2-ethylhexyl)-2-thienyl)-2,1,3-benzothiadiazole
- CAS RN: 1293389-31-7
- Product Code: SSC-036418
-
4,7-Bis(5-broMo-4-(2-ethylhexyl)thiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole
- CAS RN: 1293389-32-8
- Product Code: starshine_CAS1293389-32-8
- Purity/Analytical method: >99.0%
-
1-[2-[(3,4-diMethylphenyl)thio]phenyl]- Piperazine
- CAS RN: 1293489-74-3
- Product Code: SSC-036421
-
(1S,6R)-8-Cbz-3,8-diazabicyclo[4.2.0]octane
- CAS RN: 1293941-04-4
- Product Code: SSC-036434
-
(1S,2S)-N-p-Tosyl-1,2-di(1-naphthyl)ethylenediamine
- CAS RN: 1293946-38-9
- Product Code: starshine_CAS1293946-38-9
- Purity/Analytical method: >99.0%
![CAS 1293389-32-8 4,7-Bis(5-broMo-4-(2-ethylhexyl)thiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1293389-32-8.gif)
![CAS 1293489-74-3 1-[2-[(3,4-diMethylphenyl)thio]phenyl]- Piperazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1293489-74-3.gif)
![CAS 1293941-04-4 (1S,6R)-8-Cbz-3,8-diazabicyclo[4.2.0]octane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1293941-04-4.gif)
