CAS RN: 1588441-16-0
8-BroMoquinoline-3-carboxylic acid hydrate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1588441-16-0
- Purity/Analytical Methods: >99.0%
1588441-16-0 / 8-bromoquinoline-3-carboxylic acid;hydrate
Basic Information
CAS
1588441-16-0
Multi CAS
No
Molecular Formula
C10H8BrNO3
Molecular Weight
270.080000
Exact Mass
268.968760
SMILES
C1=CC2=CC(=CN=C2C(=C1)Br)C(=O)O.O
InChI
InChI=1S/C10H6BrNO2.H2O/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8;/h1-5H,(H,13,14);1H2
InChIKey
BPHSKRGVFUAODQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.02
TPSA
81.69
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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