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CAS 39684-80-5 2-(tert-Butoxycarbonylamino)ethyl Bromide molecular structure lightbox
CAS RN: 39684-80-5

2-(tert-Butoxycarbonylamino)ethyl Bromide

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10 package records5 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250119 100g In stock Shanghai Inquiry
Batchno.20260524 10g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20251006 25g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250505 500g In stock Shanghai Inquiry
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Batchno.20260413 100g Out of stock Inquiry
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Batchno.20250705 25g Out of stock Inquiry
Batchno.20260701 500g Out of stock Inquiry
Batchno.20250926 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260401 1g / 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong Inquiry
  • Product code: ICTB2289
  • Purity/Analytical Methods: >98.0%(GC)
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39684-80-5 / tert-butyl N-(2-bromoethyl)carbamate

Standard CAS: 39684-80-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39684-80-5
Multi CAS
Yes
Molecular Formula
BC7H14O2Rn
Molecular Weight
224.100000
Exact Mass
223.020790
InChI
InChI=1S/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
InChIKey
TZRQZPMQUXEZMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.03
TPSA
38.33

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

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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