CAS RN: 2257-85-4
4-AMINO-N-METHYLPHTHALIMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2257-85-4
- Purity/Analytical Methods: >99.0%
2257-85-4 / 4-amino-2-methylisoindole-1,3-dione
Basic Information
CAS
2257-85-4
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
CN1C(=O)C2=C(C1=O)C(=CC=C2)N
InChI
InChI=1S/C9H8N2O2/c1-11-8(12)5-3-2-4-6(10)7(5)9(11)13/h2-4H,10H2,1H3
InChIKey
MQJSMQLGNZNTFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.28
TPSA
63.4
LogP / Solubility
WLOGP
0.49
MLOGP
0.43
XLogP3
0.8
Consensus LogP
0.57
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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