CAS RN: 1009-25-2
2H-Isoindole-2-carboxaldehyde, 5-amino-1,3-dihydro-
Product Availability
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- Product code: starshine_CAS1009-25-2
- Purity/Analytical Methods: >99.0%
1009-25-2 / 5-amino-1,3-dihydroisoindole-2-carbaldehyde
5-amino-2,3-dihydro-1H-isoindole-2-carbaldehyde | MFCD18838936 | 5-amino-1,3-dihydroisoindole-2-carbaldehyde
Basic Information
CAS
1009-25-2
Multi CAS
No
Molecular Formula
C9H10N2O
Molecular Weight
162.190000
Exact Mass
162.079313
SMILES
C1C2=C(CN1C=O)C=C(C=C2)N
InChI
InChI=1S/C9H10N2O/c10-9-2-1-7-4-11(6-12)5-8(7)3-9/h1-3,6H,4-5,10H2
InChIKey
FJRIJCZUSRTPQD-UHFFFAOYSA-N
Synonyms
5-amino-2,3-dihydro-1H-isoindole-2-carbaldehyde
MFCD18838936
5-amino-1,3-dihydroisoindole-2-carbaldehyde
SCHEMBL14625990
5-Aminoisoindoline-2-carbaldehyde
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.17
TPSA
46.33
LogP / Solubility
WLOGP
0.74
MLOGP
0.65
XLogP3
0.1
Consensus LogP
0.5
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-3.18
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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