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CAS 220364-34-1 N-[3-(Bromomethyl)benzyl]carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 220364-34-1

N-[3-(Bromomethyl)benzyl]carbamic acid tert-butyl ester

  • Product code: SSC-106000
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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 220364-34-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

220364-34-1 / tert-butyl N-[[3-(bromomethyl)phenyl]methyl]carbamate

Standard CAS: 220364-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220364-34-1
Multi CAS
No
Molecular Formula
C13H18BrNO2
Molecular Weight
300.190000
Exact Mass
299.052090
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)CBr
InChI
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKey
ZAWVAHJDHPLCQF-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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