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CAS 1071-38-1 (DIMETHYLAMINOMETHYLENE)DIMETHYLAMMONIUM CHLORIDE molecular structure lightbox
CAS RN: 1071-38-1

(DIMETHYLAMINOMETHYLENE)DIMETHYLAMMONIUM CHLORIDE

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Batchno.20260207 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1071-38-1
  • Purity/Analytical Methods: >99.0%
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1071-38-1 / dimethylaminomethylidene(dimethyl)azanium chloride

(Dimethylaminomethylene)dimethylammonium chloride | DTXSID10430718 | RefChem:406184

Standard CAS: 1071-38-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071-38-1
Multi CAS
Yes
Molecular Formula
C5H13ClN2
Molecular Weight
136.620000
Exact Mass
136.076726
SMILES
CN(C)C=[N+](C)C.[Cl-]
InChI
InChI=1S/C5H13N2.ClH/c1-6(2)5-7(3)4;/h5H,1-4H3;1H/q+1;/p-1
InChIKey
BPBLGCSAYMJJJW-UHFFFAOYSA-M
Synonyms
(Dimethylaminomethylene)dimethylammonium chloride DTXSID10430718 RefChem:406184 DTXCID30381551 626-961-1

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
31.86
TPSA
6.25

LogP / Solubility

WLOGP
-3.15
MLOGP
-2.78
XLogP3
-3.15
Consensus LogP
-3.03
Log S (ESOL)
1.36
Class (ESOL)
Highly soluble
Log S (Ali)
1.59
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.94
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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