Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
22246-00-0 / 6-amino-3,4-dihydro-2H-isoquinolin-1-one
Basic Information
CAS
22246-00-0
Multi CAS
No
Molecular Formula
C9H10N2O
Molecular Weight
162.190000
Exact Mass
162.079313
SMILES
C1CNC(=O)C2=C1C=C(C=C2)N
InChI
InChI=1S/C9H10N2O/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-2,5H,3-4,10H2,(H,11,12)
InChIKey
DVLAULBAJZJPJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.89
TPSA
55.12
LogP / Solubility
WLOGP
0.55
MLOGP
0.48
XLogP3
0.6
Consensus LogP
0.54
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
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)
-3.32
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
