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CAS 1228551-96-9 (S)-tert-butyl 2-(5-(6-bromonaphthalen-2-yl)-1h-imidazol-2-yl)pyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1228551-96-9

(S)-tert-butyl 2-(5-(6-bromonaphthalen-2-yl)-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1228551-96-9
  • Purity/Analytical Methods: >99.0%
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1228551-96-9 / tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

Standard CAS: 1228551-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228551-96-9
Multi CAS
No
Molecular Formula
C22H24BrN3O2
Molecular Weight
442.300000
Exact Mass
441.105190
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)C=C(C=C4)Br
InChI
InChI=1S/C22H24BrN3O2/c1-22(2,3)28-21(27)26-10-4-5-19(26)20-24-13-18(25-20)16-7-6-15-12-17(23)9-8-14(15)11-16/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKey
YRKPXLLHPXXZJJ-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
114.14
TPSA
58.22

LogP / Solubility

WLOGP
6.06
MLOGP
5.37
XLogP3
4.9
Consensus LogP
5.44
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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