![CAS 1235036-16-4 2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylaMino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-broMo-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1235036-16-4.gif)
CAS RN: 1235036-16-4
2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylaMino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-broMo-, 1,1-diMethylethyl 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.20260515 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1235036-16-4
- Purity/Analytical Methods: >99.0%
1235036-16-4 / tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-bromopyridine-2-carboxylate
Basic Information
CAS
1235036-16-4
Multi CAS
No
Molecular Formula
C27H25BrN4O3S
Molecular Weight
565.500000
Exact Mass
564.083070
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=N1)N2CCC3=C(C2)C(=CC=C3)C(=O)NC4=NC5=CC=CC=C5S4)Br
InChI
InChI=1S/C27H25BrN4O3S/c1-27(2,3)35-25(34)23-19(28)11-12-22(30-23)32-14-13-16-7-6-8-17(18(16)15-32)24(33)31-26-29-20-9-4-5-10-21(20)36-26/h4-12H,13-15H2,1-3H3,(H,29,31,33)
InChIKey
MHSIKILHKGQXMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
145.87
TPSA
84.42
LogP / Solubility
WLOGP
6.22
MLOGP
5.52
XLogP3
6.3
Consensus LogP
6.01
Log S (ESOL)
-7.43
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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