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CAS 1069-72-3 2-BROMO-N,N-DIETHYLETHYLAMINE HYDROBROMIDE molecular structure lightbox
CAS RN: 1069-72-3

2-BROMO-N,N-DIETHYLETHYLAMINE HYDROBROMIDE

  • Product code: SSC-008394
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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: 1g, 5g, 10g, 25g, 100g
  • 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 1069-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 97% 2 In Stock Shanghai Inquiry
5g 97% 1 In Stock Hong Kong Inquiry
10g 97% 1 In Stock Hong Kong Inquiry
25g 97% 1 In Stock Shenzhen Inquiry
100g 97% 0 Out of Stock Beijing Inquiry

1069-72-3 / 2-bromo-N,N-diethylethanamine;hydrobromide

2-Bromo-N,N-diethylethylamine hydrobromide | 2-Bromoethyldiethylammonium bromide | EINECS 213-962-3

Standard CAS: 1069-72-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1069-72-3
Multi CAS
Yes
Molecular Formula
C6H15Br2N
Molecular Weight
261.000000
Exact Mass
260.955080
SMILES
CCN(CC)CCBr.Br
InChI
InChI=1S/C6H14BrN.BrH/c1-3-8(4-2)6-5-7;/h3-6H2,1-2H3;1H
InChIKey
HLMHCDKXKXBKQK-UHFFFAOYSA-N
Synonyms
2-Bromo-N,N-diethylethylamine hydrobromide 2-Bromoethyldiethylammonium bromide EINECS 213-962-3 DTXSID70147810 RefChem:467260

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.9
TPSA
3.24

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly 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)
-2.68

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (97.5%): Fatal if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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