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CAS 960289-30-9 (S)-3-(5-BroMo-pyridin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 960289-30-9

(S)-3-(5-BroMo-pyridin-2-yloxy)-pyrrolidine-1-carboxylic acid tert-butyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260213 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS960289-30-9
  • Purity/Analytical Methods: >99.0%
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960289-30-9 / tert-butyl (3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate

Standard CAS: 960289-30-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
960289-30-9
Multi CAS
Yes
Molecular Formula
BC14H19O3Rn2
Molecular Weight
343.220000
Exact Mass
342.057910
InChI
InChI=1S/C14H19BrN2O3/c1-14(2,3)20-13(18)17-7-6-11(9-17)19-12-5-4-10(15)8-16-12/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKey
XUFUHMSYMGAYFX-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
78.78
TPSA
51.66

LogP / Solubility

WLOGP
3.23
MLOGP
2.86
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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