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CAS 1363166-45-3 N-Boc-3-(4-broMophenyl)cyclobutanaMine molecular structure lightbox
CAS RN: 1363166-45-3

N-Boc-3-(4-broMophenyl)cyclobutanaMine

  • Product code: SSC-045244
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1363166-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 1 In Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

1363166-45-3 / tert-butyl N-[3-(4-bromophenyl)cyclobutyl]carbamate

Standard CAS: 1363166-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363166-45-3
Multi CAS
No
Molecular Formula
C15H20BrNO2
Molecular Weight
326.230000
Exact Mass
325.067740
SMILES
CC(C)(C)OC(=O)NC1CC(C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-13-8-11(9-13)10-4-6-12(16)7-5-10/h4-7,11,13H,8-9H2,1-3H3,(H,17,18)
InChIKey
QNAOUEYTGWGKAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.27
TPSA
38.33

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
3.9
Consensus LogP
3.95
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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)
-1.71

Drug-likeness / Medicinal Chemistry

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

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