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CAS 463930-53-2 N-(11-Bromoundecyl)carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 463930-53-2

N-(11-Bromoundecyl)carbamic acid tert-butyl ester

  • Product code: SSC-153820
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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: ＞97%
  • 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 463930-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

463930-53-2 / tert-butyl N-(11-bromoundecyl)carbamate

Standard CAS: 463930-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
463930-53-2
Multi CAS
No
Molecular Formula
BC16H32O2Rn
Molecular Weight
350.330000
Exact Mass
349.161640
InChI
InChI=1S/C16H32BrNO2/c1-16(2,3)20-15(19)18-14-12-10-8-6-4-5-7-9-11-13-17/h4-14H2,1-3H3,(H,18,19)
InChIKey
DUEMGHARGAXFIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.58
TPSA
38.33

LogP / Solubility

WLOGP
5.42
MLOGP
4.78
XLogP3
5.8
Consensus LogP
5.33
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble

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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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