![CAS 912850-80-7 4-[4-(Trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/912850-80-7.gif)
CAS RN: 912850-80-7
4-[4-(Trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
- Product code: SSC-204239
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: 1g, 5g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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.
912850-80-7 / 4-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
Basic Information
CAS
912850-80-7
Multi CAS
No
Molecular Formula
C12F3H7N2O3
Molecular Weight
284.190000
Exact Mass
284.040877
InChI
InChI=1S/C12H7F3N2O3/c13-12(14,15)20-8-3-1-7(2-4-8)9-5-6-16-10(17-9)11(18)19/h1-6H,(H,18,19)
InChIKey
AGACHTKPJROYAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.11
TPSA
72.31
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.9
Consensus LogP
2.69
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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