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CAS 1972-28-7 Diethyl Azodicarboxylate (40% in Toluene, ca. 2.2mol/L) molecular structure lightbox
CAS RN: 1972-28-7

Diethyl Azodicarboxylate (40% in Toluene, ca. 2.2mol/L)

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250210 100g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250419 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250603 500g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: ICTA0705
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1972-28-7 / ethyl (NE)-N-ethoxycarbonyliminocarbamate

Standard CAS: 1972-28-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1972-28-7
Multi CAS
No
Molecular Formula
C6H10N2O4
Molecular Weight
174.150000
Exact Mass
174.064057
SMILES
CCOC(=O)/N=N/C(=O)OCC
InChI
InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+
InChIKey
FAMRKDQNMBBFBR-BQYQJAHWSA-N

Physical Properties

Physical Description
Orange liquid; [Merck Index]
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
38.9
TPSA
77.32

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Explosive Irritant
Signal
Danger
GHS Hazard Statements
H240 (83%): Heating may cause an explosion [Danger Self-reactive substances and mixtures; Organic peroxides] H302 (10.6%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (10.6%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P234, P235, P240, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P372+P380+P373, P403, P403+P233, P405, P410, P411, P420, and P501

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