CAS RN: 1381949-77-4
5-CHLOROISOQUINOLINE-3-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1381949-77-4
- Purity/Analytical Methods: >99.0%
1381949-77-4 / 5-chloroisoquinoline-3-carboxylic acid
Basic Information
CAS
1381949-77-4
Multi CAS
No
Molecular Formula
C10H6ClNO2
Molecular Weight
207.610000
Exact Mass
207.008706
SMILES
C1=CC2=CN=C(C=C2C(=C1)Cl)C(=O)O
InChI
InChI=1S/C10H6ClNO2/c11-8-3-1-2-6-5-12-9(10(13)14)4-7(6)8/h1-5H,(H,13,14)
InChIKey
UGCMAPNGYVWPGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.71
TPSA
50.19
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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