CAS RN: 82586-60-5
3-ISOQUINOLINECARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-, 1,1-DIMETHYLETHYL ESTER, HYDROCHLORIDE, (S)-
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.20260318 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS82586-60-5
- Purity/Analytical Methods: >99.0%
82586-60-5 / tert-butyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
Basic Information
CAS
82586-60-5
Multi CAS
Yes
Molecular Formula
C14H20CLNO2
Molecular Weight
269.770000
Exact Mass
269.118257
InChI
InChI=1S/C14H19NO2.ClH/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12;/h4-7,12,15H,8-9H2,1-3H3;1H/t12-;/m0./s1
InChIKey
NNKSEUBQDFHGAC-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.87
TPSA
38.33
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.46
Consensus LogP
2.37
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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