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CAS 214973-83-8 [1-(4-Bromo-phenyl)-1-methyl-ethyl]-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 214973-83-8

[1-(4-Bromo-phenyl)-1-methyl-ethyl]-carbamic acid tert-butyl ester

  • Product code: SSC-103062
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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, 5g, 10g, 25g
  • 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 214973-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

214973-83-8 / tert-butyl N-[2-(4-bromophenyl)propan-2-yl]carbamate

Standard CAS: 214973-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214973-83-8
Multi CAS
No
Molecular Formula
C14H20BrNO2
Molecular Weight
314.220000
Exact Mass
313.067740
SMILES
CC(C)(C)OC(=O)NC(C)(C)C1=CC=C(C=C1)Br
InChI
InChI=1S/C14H20BrNO2/c1-13(2,3)18-12(17)16-14(4,5)10-6-8-11(15)9-7-10/h6-9H,1-5H3,(H,16,17)
InChIKey
CKWJIFNNVRMXFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.54
TPSA
38.33

LogP / Solubility

WLOGP
4.21
MLOGP
3.72
XLogP3
3.7
Consensus LogP
3.88
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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)
-1.65

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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