CAS RN: 663611-72-1
Methyl 4-(2-Chloro-5-fluoro-4-pyrimidinyl)benzoate
- Product code: SSC-176026
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 0.1g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
663611-72-1 / methyl 4-(2-chloro-5-fluoropyrimidin-4-yl)benzoate
Basic Information
CAS
663611-72-1
Multi CAS
No
Molecular Formula
C12H8CLFN2O2
Molecular Weight
266.650000
Exact Mass
266.025833
InChI
InChI=1S/C12H8ClFN2O2/c1-18-11(17)8-4-2-7(3-5-8)10-9(14)6-15-12(13)16-10/h2-6H,1H3
InChIKey
OBPHMYNSNHSLCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
63.78
TPSA
52.08
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.41
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
-
-
4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE, 7-METHYL-2-(4-MORPHOLINYL)-9-[1-(PHENYLAMINO)ETHYL]-
- CAS RN: 663619-89-4
- Product Code: starshine_CAS663619-89-4
- Purity/Analytical method: >99.0%
-
4H-Pyrido[1,2-a]pyrimidin-4-one, 9-bromo-2-hydroxy-7-methyl-
- CAS RN: 663619-90-7
- Product Code: starshine_CAS663619-90-7
- Purity/Analytical method: >99.0%
-
4H-Pyrido[1,2-a]pyrimidin-4-one,9-acetyl-7-methyl-2-(4-morpholinyl)-
- CAS RN: 663619-91-8
- Product Code: starshine_CAS663619-91-8
- Purity/Analytical method: >99.0%
-
2-[[1-[7-Methyl-2-(morpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
- CAS RN: 663620-70-0
- Product Code: starshine_CAS663620-70-0
- Purity/Analytical method: >99.0%
-
tert-butyl 3H-spiro[isobenzofuran-1,4′-piperidine]-1′-carboxylate
- CAS RN: 663622-87-5
- Product Code: starshine_CAS663622-87-5
- Purity/Analytical method: >99.0%
![CAS 663619-89-4 4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE, 7-METHYL-2-(4-MORPHOLINYL)-9-[1-(PHENYLAMINO)ETHYL]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/663619-89-4.gif)
![CAS 663619-90-7 4H-Pyrido[1,2-a]pyrimidin-4-one, 9-bromo-2-hydroxy-7-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/663619-90-7.gif)
![CAS 663619-91-8 4H-Pyrido[1,2-a]pyrimidin-4-one,9-acetyl-7-methyl-2-(4-morpholinyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/663619-91-8.gif)
![CAS 663620-70-0 2-[[1-[7-Methyl-2-(morpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/663620-70-0.gif)
![CAS 663622-87-5 tert-butyl 3H-spiro[isobenzofuran-1,4′-piperidine]-1′-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/663622-87-5.gif)