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CAS 1240893-76-8 tert-butyl 2-(4,5-dibromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1240893-76-8

tert-butyl 2-(4,5-dibromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1240893-76-8
  • Purity/Analytical Methods: >99.0%
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1240893-76-8 / tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

Standard CAS: 1240893-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240893-76-8
Multi CAS
No
Molecular Formula
C12H17Br2N3O2
Molecular Weight
395.090000
Exact Mass
394.966700
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC(=C(N2)Br)Br
InChI
InChI=1S/C12H17Br2N3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16)/t7-/m0/s1
InChIKey
OMPRRUIFFXCQAQ-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.9
TPSA
58.22

LogP / Solubility

WLOGP
4.01
MLOGP
3.55
XLogP3
3.4
Consensus LogP
3.65
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
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
Yes
Log Kp (skin permeation)
-2.29

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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