CAS RN: 5051-62-7
GUANABENZ
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS5051-62-7
- Purity/Analytical Methods: >99.0%
5051-62-7 / 2-[(2,6-dichlorophenyl)methylideneamino]guanidine
Basic Information
CAS
5051-62-7
Multi CAS
Yes
Molecular Formula
C8H8CL2N4
Molecular Weight
231.080000
Exact Mass
230.012602
InChI
InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+
InChIKey
WDZVGELJXXEGPV-YIXHJXPBSA-N
Physical Properties
Melting Point
228 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.87
TPSA
76.76
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1.7
Consensus LogP
1.57
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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