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CAS 2070009-68-4 (R)-tert-butyl 2-(5-broMopyridin-3-yl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 2070009-68-4

(R)-tert-butyl 2-(5-broMopyridin-3-yl)pyrrolidine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260210 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2070009-68-4
  • Purity/Analytical Methods: >99.0%
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2070009-68-4 / tert-butyl (2R)-2-(5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate

Standard CAS: 2070009-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070009-68-4
Multi CAS
No
Molecular Formula
C14H19BrN2O2
Molecular Weight
327.220000
Exact Mass
326.062990
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]1C2=CC(=CN=C2)Br
InChI
InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-6-4-5-12(17)10-7-11(15)9-16-8-10/h7-9,12H,4-6H2,1-3H3/t12-/m1/s1
InChIKey
IWIPOXSHIIAUKI-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.85
TPSA
42.43

LogP / Solubility

WLOGP
3.92
MLOGP
3.46
XLogP3
2.7
Consensus LogP
3.36
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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