CAS RN: 128073-49-4
2-tert-butyl 1-ethyl 3,4-dihydro-6-hydroxyisoquinoline-1,2(1H)-dicarboxylate
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS128073-49-4
- Purity/Analytical Methods: >99.0%
128073-49-4 / 2-O-tert-butyl 1-O-ethyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
Basic Information
CAS
128073-49-4
Multi CAS
No
Molecular Formula
C17H23NO5
Molecular Weight
321.400000
Exact Mass
321.157623
SMILES
CCOC(=O)C1C2=C(CCN1C(=O)OC(C)(C)C)C=C(C=C2)O
InChI
InChI=1S/C17H23NO5/c1-5-22-15(20)14-13-7-6-12(19)10-11(13)8-9-18(14)16(21)23-17(2,3)4/h6-7,10,14,19H,5,8-9H2,1-4H3
InChIKey
HOPREPHTFMBXEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.12
TPSA
76.07
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
6-HYDROXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID ETHYL ESTER HYDROCHLORIDE
- CAS RN: 128073-50-7
- Product Code: SSC-035440
-
7-METHOXY-1H-BENZO[D][1,3] OXAZINE-2,4-DIONE
- CAS RN: 128076-63-1
- Product Code: SSC-035445
-
-
1-[Chloro(4-fluorophenyl)phenylMethyl]-2-fluorobenzene
- CAS RN: 128092-75-1
- Product Code: SSC-035456
-
2H-Thiopyran-4-carboxylicacid,tetrahydro-,methylester(9CI)
- CAS RN: 128094-82-6
- Product Code: SSC-035458
-
Methyl 2-chloro-4-Methyl-1H-iMidazole-5-carboxylate
- CAS RN: 128095-75-0
- Product Code: SSC-035459
![CAS 128076-63-1 7-METHOXY-1H-BENZO[D][1,3] OXAZINE-2,4-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/128076-63-1.gif)
![CAS 128092-75-1 1-[Chloro(4-fluorophenyl)phenylMethyl]-2-fluorobenzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/128092-75-1.gif)
