CAS RN: 1261232-15-8
2-(5-Chloro-pyrimidin-2-yloxymethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260621 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261232-15-8
- Purity/Analytical Methods: >99.0%
1261232-15-8 / tert-butyl 2-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
Basic Information
CAS
1261232-15-8
Multi CAS
No
Molecular Formula
C14H20ClN3O3
Molecular Weight
313.780000
Exact Mass
313.119319
SMILES
CC(C)(C)OC(=O)N1CCCC1COC2=NC=C(C=N2)Cl
InChI
InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-6-4-5-11(18)9-20-12-16-7-10(15)8-17-12/h7-8,11H,4-6,9H2,1-3H3
InChIKey
MFIHNSGPZRXYCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
78.5
TPSA
64.55
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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