CAS RN: 330847-76-2
6,7-DIHYDROXY-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
- Product code: SSC-138956
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
330847-76-2 / 6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
Basic Information
CAS
330847-76-2
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
InChI
InChI=1S/C9H9NO3/c11-7-3-5-1-2-10-9(13)6(5)4-8(7)12/h3-4,11-12H,1-2H2,(H,10,13)
InChIKey
CSYZCWLVFOWQRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.81
TPSA
69.56
LogP / Solubility
WLOGP
0.38
MLOGP
0.34
XLogP3
0.5
Consensus LogP
0.41
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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