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CAS 1467060-28-1 TERT-BUTYL 3-(4-BROMOPHENYL)PYRROLIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1467060-28-1

TERT-BUTYL 3-(4-BROMOPHENYL)PYRROLIDINE-1-CARBOXYLATE

  • Product code: SSC-057672
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1467060-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1467060-28-1 / tert-butyl 3-(4-bromophenyl)pyrrolidine-1-carboxylate

Standard CAS: 1467060-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1467060-28-1
Multi CAS
No
Molecular Formula
C15H20BrNO2
Molecular Weight
326.230000
Exact Mass
325.067740
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-10H2,1-3H3
InChIKey
NFTKVQYDQFSNHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
79.31
TPSA
29.54

LogP / Solubility

WLOGP
4.17
MLOGP
3.69
XLogP3
3.7
Consensus LogP
3.85
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
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)
-1.75

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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