CAS RN: 64662-57-3
2,6-diiodo-4-methylaniline
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS64662-57-3
- Purity/Analytical Methods: >99.0%
64662-57-3 / 2,6-diiodo-4-methylaniline
Basic Information
CAS
64662-57-3
Multi CAS
No
Molecular Formula
C7H7I2N
Molecular Weight
358.950000
Exact Mass
358.866790
InChI
InChI=1S/C7H7I2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
InChIKey
LOWPBSKHRXMEPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.03
TPSA
26.02
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
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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