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CAS 220364-33-0 tert-Butyl 2-(broMoMethyl)benzylcarbaMate molecular structure lightbox
CAS RN: 220364-33-0

tert-Butyl 2-(broMoMethyl)benzylcarbaMate

  • Product code: SSC-105999
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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: 0.1g, 1g, 5g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 220364-33-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Beijing Inquiry
5g >97% 4 In Stock Hong Kong Inquiry
0.25g >97% 3 In Stock Shenzhen Inquiry

220364-33-0 / tert-butyl N-[[2-(bromomethyl)phenyl]methyl]carbamate

Standard CAS: 220364-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220364-33-0
Multi CAS
No
Molecular Formula
C13H18BrNO2
Molecular Weight
300.190000
Exact Mass
299.052090
SMILES
CC(C)(C)OC(=O)NCC1=CC=CC=C1CBr
InChI
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey
PMVKSBVKLOFUBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.15
TPSA
38.33

LogP / Solubility

WLOGP
3.61
MLOGP
3.19
XLogP3
3
Consensus LogP
3.27
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

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

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