CAS RN: 200137-81-1
1,2,3,4-TETRAHYDROISOQUINOLINE-7-CARBONITRILE HYDROCHLORIDE
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.20260513 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS200137-81-1
- Purity/Analytical Methods: >99.0%
200137-81-1 / 1,2,3,4-tetrahydroisoquinoline-7-carbonitrile;hydrochloride
Basic Information
CAS
200137-81-1
Multi CAS
No
Molecular Formula
C10H11ClN2
Molecular Weight
194.660000
Exact Mass
194.061076
SMILES
C1CNCC2=C1C=CC(=C2)C#N.Cl
InChI
InChI=1S/C10H10N2.ClH/c11-6-8-1-2-9-3-4-12-7-10(9)5-8;/h1-2,5,12H,3-4,7H2;1H
InChIKey
NPCOFDGYVBVRLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.82
TPSA
35.82
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.63
Consensus LogP
1.56
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
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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