CAS RN: 91-91-8
CI 37235
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS91-91-8
- Purity/Analytical Methods: >99.0%
91-91-8 / 4-(4-diazonio-3-methoxyphenyl)-2-methoxybenzenediazonium dichloride
Basic Information
CAS
91-91-8
Multi CAS
Yes
Molecular Formula
C14H12CL2N4O2
Molecular Weight
339.200000
Exact Mass
338.033731
InChI
InChI=1S/C14H12N4O2.2ClH/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2;;/h3-8H,1-2H3;2*1H/q+2;;/p-2
InChIKey
LHYQAEFVHIZFLR-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
74.47
TPSA
74.76
LogP / Solubility
WLOGP
-1.65
MLOGP
-1.44
XLogP3
-1.65
Consensus LogP
-1.58
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-5.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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