CAS RN: 21902-37-4
1,3-Dichloro-7-methylisoquinoline
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.20260301 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21902-37-4
- Purity/Analytical Methods: >99.0%
21902-37-4 / 1,3-dichloro-7-methylisoquinoline
Basic Information
CAS
21902-37-4
Multi CAS
No
Molecular Formula
C10H7Cl2N
Molecular Weight
212.070000
Exact Mass
210.995555
SMILES
CC1=CC2=C(N=C(C=C2C=C1)Cl)Cl
InChI
InChI=1S/C10H7Cl2N/c1-6-2-3-7-5-9(11)13-10(12)8(7)4-6/h2-5H,1H3
InChIKey
BPEFMJHEHCHWPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
56.5
TPSA
12.89
LogP / Solubility
WLOGP
3.85
MLOGP
3.39
XLogP3
4.4
Consensus LogP
3.88
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28
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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