![CAS 557770-91-9 [5-[7-(3-Chloropropoxy)quinazolin-4-ylamino]pyrazol-3-yl]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/557770-91-9.gif)
CAS RN: 557770-91-9
[5-[7-(3-Chloropropoxy)quinazolin-4-ylamino]pyrazol-3-yl]acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251227 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS557770-91-9
- Purity/Analytical Methods: >99.0%
557770-91-9 / 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetic acid
Basic Information
CAS
557770-91-9
Multi CAS
No
Molecular Formula
C16H16CLN5O3
Molecular Weight
361.780000
Exact Mass
361.094167
InChI
InChI=1S/C16H16ClN5O3/c17-4-1-5-25-11-2-3-12-13(8-11)18-9-19-16(12)20-14-6-10(21-22-14)7-15(23)24/h2-3,6,8-9H,1,4-5,7H2,(H,23,24)(H2,18,19,20,21,22)
InChIKey
HEDQWHFFFGTORJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
93.58
TPSA
113.02
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
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
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