![CAS 1439823-58-1 Tert-butyl 4-chloro-2-Morpholino-5H-pyrrolo[2,3-d]pyriMidine-7(6H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1439823-58-1.gif)
CAS RN: 1439823-58-1
Tert-butyl 4-chloro-2-Morpholino-5H-pyrrolo[2,3-d]pyriMidine-7(6H)-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250108 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1439823-58-1
- Purity/Analytical Methods: >99.0%
1439823-58-1 / tert-butyl 4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylate
Basic Information
CAS
1439823-58-1
Multi CAS
No
Molecular Formula
C15H21ClN4O3
Molecular Weight
340.800000
Exact Mass
340.130218
SMILES
CC(C)(C)OC(=O)N1CCC2=C1N=C(N=C2Cl)N3CCOCC3
InChI
InChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(21)20-5-4-10-11(16)17-13(18-12(10)20)19-6-8-22-9-7-19/h4-9H2,1-3H3
InChIKey
KIRKODQVRWDSEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
87.36
TPSA
67.79
LogP / Solubility
WLOGP
2.26
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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