CAS RN: 219773-96-3
4-Chloro-5-methoxy-2-(trifluoromethyl)quinazoline
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS219773-96-3
- Purity/Analytical Methods: >99.0%
219773-96-3 / 4-chloro-5-methoxy-2-(trifluoromethyl)quinazoline
Basic Information
CAS
219773-96-3
Multi CAS
No
Molecular Formula
C10H6ClF3N2O
Molecular Weight
262.610000
Exact Mass
262.012075
SMILES
COC1=CC=CC2=C1C(=NC(=N2)C(F)(F)F)Cl
InChI
InChI=1S/C10H6ClF3N2O/c1-17-6-4-2-3-5-7(6)8(11)16-9(15-5)10(12,13)14/h2-4H,1H3
InChIKey
LKRMUFYBFMVGMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.1
TPSA
35.01
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.4
Consensus LogP
3.21
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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)
-1.97
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
-
1,8-Naphthyridin-2(1H)-one, 4-hydroxy-1-(phenylMethyl)-
- CAS RN: 219775-95-8
- Product Code: starshine_CAS219775-95-8
- Purity/Analytical method: >99.0%
-
-
-
Paclitaxel IMpurity O
- CAS RN: 219783-77-4
- Product Code: starshine_CAS219783-77-4
- Purity/Analytical method: >99.0%
-
-
