CAS RN: 612501-80-1
4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl acetate hydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: starshine_CAS612501-80-1
- Purity/Analytical Methods: >99.0%
612501-80-1 / [4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;hydrochloride
Basic Information
CAS
612501-80-1
Multi CAS
No
Molecular Formula
C17H14CL2FN3O3
Molecular Weight
398.200000
Exact Mass
397.039625
InChI
InChI=1S/C17H13ClFN3O3.ClH/c1-9(23)25-15-6-10-13(7-14(15)24-2)20-8-21-17(10)22-12-5-3-4-11(18)16(12)19;/h3-8H,1-2H3,(H,20,21,22);1H
InChIKey
RLTHSYZYTIYDTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
99.34
TPSA
73.34
LogP / Solubility
WLOGP
4.52
MLOGP
4
XLogP3
4.52
Consensus LogP
4.35
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
3-Thiophenecarbonitrile,2-amino-5-cyclopentyl-(9CI)
- CAS RN: 612504-42-4
- Product Code: SSC-170028
-
Piperazine, 2-(4-fluorophenyl)-, (2S)- (9CI)
- CAS RN: 612507-29-6
- Product Code: starshine_CAS612507-29-6
- Purity/Analytical method: >99.0%
-
-
5-(aMinoMethyl)-, ethyl ester, hydrochloride
- CAS RN: 612511-84-9
- Product Code: SSC-170031
-
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
- CAS RN: 612514-42-8
- Product Code: SSC-170032
-
5-Phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide
- CAS RN: 612530-44-6
- Product Code: SSC-170034
![CAS 612514-42-8 3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/612514-42-8.gif)
