CAS RN: 1261810-77-8
3-amino-2-iodobenzonitrile
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1261810-77-8
- Purity/Analytical Methods: >99.0%
1261810-77-8 / 3-amino-2-iodobenzonitrile
Basic Information
CAS
1261810-77-8
Multi CAS
No
Molecular Formula
C7H5IN2
Molecular Weight
244.030000
Exact Mass
243.949750
SMILES
C1=CC(=C(C(=C1)N)I)C#N
InChI
InChI=1S/C7H5IN2/c8-7-5(4-9)2-1-3-6(7)10/h1-3H,10H2
InChIKey
OXTHULSRKBOXMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.29
TPSA
49.81
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.97
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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