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CAS 1185240-06-5 (2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl-d3 Ester N,N’-Dioxide molecular structure lightbox
CAS RN: 1185240-06-5

(2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl-d3 Ester N,N’-Dioxide

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  • Product code: starshine_CAS1185240-06-5
  • Purity/Analytical Methods: >99.0%
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1185240-06-5 / trideuteriomethyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate

Carbadox-d3 | trideuteriomethyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate | (2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl-d3 Ester N,N'-Dioxide

Standard CAS: 1185240-06-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1185240-06-5
Multi CAS
Yes
Molecular Formula
C11H10N4O4
Molecular Weight
265.240000
Exact Mass
265.089035
SMILES
[2H]C([2H])([2H])OC(=O)N/N=C/C1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]
InChI
InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)/b12-6+/i1D3
InChIKey
OVGGLBAWFMIPPY-GILVUKPYSA-N
Synonyms
Carbadox-d3 trideuteriomethyl N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate (2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl-d3 Ester N,N'-Dioxide HY-B1340S MSK7127D3

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65
TPSA
104.57

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.17
XLogP3
-0.8
Consensus LogP
-0.39
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.46

Drug-likeness / Medicinal Chemistry

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

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