CAS RN: 13369-83-0
4-IODO-2-METHYL-5-NITROIMIDAZOLE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS13369-83-0
- Purity/Analytical Methods: >99.0%
13369-83-0 / 4-iodo-2-methyl-5-nitro-1H-imidazole
Basic Information
CAS
13369-83-0
Multi CAS
No
Molecular Formula
C4H4IN3O2
Molecular Weight
253.000000
Exact Mass
252.934820
SMILES
CC1=NC(=C(N1)[N+](=O)[O-])I
InChI
InChI=1S/C4H4IN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
InChIKey
MFMHRKLNVLTIAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.7
TPSA
71.82
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
0.7
Consensus LogP
1.01
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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