CAS RN: 79799-05-6
(S)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID METHYL ESTER
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.20251003 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS79799-05-6
- Purity/Analytical Methods: >99.0%
79799-05-6 / methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Basic Information
CAS
79799-05-6
Multi CAS
Yes
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
InChI
InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3/t10-/m0/s1
InChIKey
YTNGWXICCHJHKA-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.79
TPSA
38.33
LogP / Solubility
WLOGP
0.87
MLOGP
0.77
XLogP3
1.3
Consensus LogP
0.98
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
decahydro-2-quinolinecarboxylic acid
- CAS RN: 79799-18-1
- Product Code: starshine_CAS79799-18-1
- Purity/Analytical method: >99.0%
-
4-((tert-butoxycarbonyl)amino)-2-methylbutanoic acid
- CAS RN: 79799-26-1
- Product Code: SSC-188872
-
-
-
-
