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CAS 1261235-31-7 (R)-3-(4-Chloro-5-methyl-pyrimidin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1261235-31-7

(R)-3-(4-Chloro-5-methyl-pyrimidin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260409 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1261235-31-7
  • Purity/Analytical Methods: >99.0%
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1261235-31-7 / tert-butyl (3R)-3-(4-chloro-5-methylpyrimidin-2-yl)oxypyrrolidine-1-carboxylate

Standard CAS: 1261235-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261235-31-7
Multi CAS
No
Molecular Formula
C14H20ClN3O3
Molecular Weight
313.780000
Exact Mass
313.119319
SMILES
CC1=CN=C(N=C1Cl)O[C@@H]2CCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H20ClN3O3/c1-9-7-16-12(17-11(9)15)20-10-5-6-18(8-10)13(19)21-14(2,3)4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKey
WWINDAUYBILPGN-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
78.62
TPSA
64.55

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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)
-2.63

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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