CAS RN: 77497-74-6
(S)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260511 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS77497-74-6
- Purity/Analytical Methods: >99.0%
77497-74-6 / tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Basic Information
CAS
77497-74-6
Multi CAS
Yes
Molecular Formula
C14H19NO2
Molecular Weight
233.310000
Exact Mass
233.141579
InChI
InChI=1S/C14H19NO2/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/t12-/m0/s1
InChIKey
KRSUDBIZXKOKGA-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.62
TPSA
38.33
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.3
Consensus LogP
2.05
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 77500-04-0 2-AMINO-3,8-DIMETHYLIMIDAZO[4,5-F]QUINOXALINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/77500-04-0.gif)
