CAS RN: 221050-96-0
7-isoquinolinecarboxylic acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: SSC-106346
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 | Hong Kong | Inquiry |
221050-96-0 / isoquinoline-7-carboxylic acid
Basic Information
CAS
221050-96-0
Multi CAS
No
Molecular Formula
C10H7NO2
Molecular Weight
173.170000
Exact Mass
173.047678
SMILES
C1=CC(=CC2=C1C=CN=C2)C(=O)O
InChI
InChI=1S/C10H7NO2/c12-10(13)8-2-1-7-3-4-11-6-9(7)5-8/h1-6H,(H,12,13)
InChIKey
QUFUUBBLCOBJPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.7
TPSA
50.19
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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