CAS RN: 1690846-94-6
Isoquinoline, 5-bromo-1-chloro-8-methoxy-
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.20251024 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1690846-94-6
- Purity/Analytical Methods: >99.0%
1690846-94-6 / 5-bromo-1-chloro-8-methoxyisoquinoline
Basic Information
CAS
1690846-94-6
Multi CAS
No
Molecular Formula
C10H7BrClNO
Molecular Weight
272.520000
Exact Mass
270.939950
SMILES
COC1=C2C(=C(C=C1)Br)C=CN=C2Cl
InChI
InChI=1S/C10H7BrClNO/c1-14-8-3-2-7(11)6-4-5-13-10(12)9(6)8/h2-5H,1H3
InChIKey
QEWJYCCAUNYCKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.01
TPSA
22.12
LogP / Solubility
WLOGP
3.66
MLOGP
3.23
XLogP3
3.7
Consensus LogP
3.53
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly 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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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