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CAS 76579-64-1 3-(4-Bromophenoxy)-N,N-dimethylpropylamine molecular structure lightbox
CAS RN: 76579-64-1

3-(4-Bromophenoxy)-N,N-dimethylpropylamine

  • Product code: SSC-185973
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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 76579-64-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

76579-64-1 / 3-(2-bromophenoxy)-N,N-dimethylpropan-1-amine

Standard CAS: 76579-64-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76579-64-1
Multi CAS
Yes
Molecular Formula
BC11H16ORn
Molecular Weight
258.150000
Exact Mass
257.041530
InChI
InChI=1S/C11H16BrNO/c1-13(2)8-5-9-14-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3
InChIKey
QVYOZYDEZRIFFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
62.81
TPSA
12.47

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
3.3
Consensus LogP
2.84
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

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

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