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CAS 1245570-04-0 N,N-Dimethylethylenediamine Dihydrobromide molecular structure lightbox
CAS RN: 1245570-04-0

N,N-Dimethylethylenediamine Dihydrobromide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250529 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTD5615
  • Purity/Analytical Methods: >98.0%(N)
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1245570-04-0 / N',N'-dimethylethane-1,2-diamine;dihydrobromide

Standard CAS: 1245570-04-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1245570-04-0
Multi CAS
No
Molecular Formula
C4H14Br2N2
Molecular Weight
249.980000
Exact Mass
249.950320
SMILES
CN(C)CCN.Br.Br
InChI
InChI=1S/C4H12N2.2BrH/c1-6(2)4-3-5;;/h3-5H2,1-2H3;2*1H
InChIKey
MDXXRKKHSWLPQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.25
TPSA
29.26

LogP / Solubility

WLOGP
0.66
MLOGP
0.59
XLogP3
0.66
Consensus LogP
0.64
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-3.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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