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CAS 1203683-54-8 tert-butyl 3-(2-broMophenyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1203683-54-8

tert-butyl 3-(2-broMophenyl)piperidine-1-carboxylate

  • Product code: SSC-021289
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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 1203683-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1203683-54-8 / tert-butyl 3-(2-bromophenyl)piperidine-1-carboxylate

TERT-BUTYL 3-(2-BROMOPHENYL)PIPERIDINE-1-CARBOXYLATE | MFCD11223612 | 1-Boc-3-(2-bromophenyl)piperidine

Standard CAS: 1203683-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203683-54-8
Multi CAS
No
Molecular Formula
C16H22BrNO2
Molecular Weight
340.250000
Exact Mass
339.083390
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=CC=CC=C2Br
InChI
InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-6-7-12(11-18)13-8-4-5-9-14(13)17/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKey
ITRBRONTRUBWCP-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 3-(2-BROMOPHENYL)PIPERIDINE-1-CARBOXYLATE MFCD11223612 1-Boc-3-(2-bromophenyl)piperidine AT50190 SY380473

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
83.92
TPSA
29.54

LogP / Solubility

WLOGP
4.56
MLOGP
4.03
XLogP3
4
Consensus LogP
4.2
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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)
-1.56

Drug-likeness / Medicinal Chemistry

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

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