CAS RN: 6804-07-5
Carbadox
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS6804-07-5
- Purity/Analytical Methods: >99.0%
6804-07-5 / methyl N-[(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]carbamate
Basic Information
CAS
6804-07-5
Multi CAS
Yes
Molecular Formula
C11H10N4O4
Molecular Weight
262.220000
Exact Mass
262.070205
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)
InChIKey
OVGGLBAWFMIPPY-UHFFFAOYSA-N
Physical Properties
Melting Point
239.5-240 °C
239.5 °C
Physical Description
Yellow solid; Practically insoluble in water; [Merck Index]
YELLOW CRYSTALS.
Appearance
Minute yellow crystals
State
Solid
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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