CAS RN: 115238-59-0
2,3(1H)-Isoquinolinedicarboxylic acid, octahydro-, 2-(1,1-diMethylethyl) ester, (3S,4aS,8aS)-
Product Availability
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260402 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS115238-59-0
- Purity/Analytical Methods: >99.0%
115238-59-0 / (3S,4aS,8aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
(3S,4aS,8aS)-2-(tert-Butoxycarbonyl)decahydroisoquinoline-3-carboxylic acid | MFCD08458373 | (3S,4aS,8aS)-2-[(tert-butoxy)carbonyl]-decahydroisoquinoline-3-carboxylic acid
Basic Information
CAS
115238-59-0
Multi CAS
Yes
Molecular Formula
C15H25NO4
Molecular Weight
283.360000
Exact Mass
283.178358
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChI
InChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10-,11+,12-/m0/s1
InChIKey
WWTFZHGXVCAEKT-TUAOUCFPSA-N
Synonyms
(3S,4aS,8aS)-2-(tert-Butoxycarbonyl)decahydroisoquinoline-3-carboxylic acid
MFCD08458373
(3S,4aS,8aS)-2-[(tert-butoxy)carbonyl]-decahydroisoquinoline-3-carboxylic acid
(3S,4aS,8aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
2,3(1H)-Isoquinolinedicarboxylic acid, octahydro-, 2-(1,1-diMethylethyl) ester, (3S,4aS,8aS)-
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.43
TPSA
66.84
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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