CAS RN: 170097-66-2
2-TERT-BUTYL 6-METHYL 3,4-DIHYDROISOQUINOLINE-2,6(1H)-DICARBOXYLATE
- Product code: SSC-074700
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 1g | ≥97% | 2 In Stock | Beijing | Inquiry |
| 5g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 10g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
170097-66-2 / 2-O-tert-butyl 6-O-methyl 3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
Basic Information
CAS
170097-66-2
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=C2)C(=O)OC
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-8-7-11-9-12(14(18)20-4)5-6-13(11)10-17/h5-6,9H,7-8,10H2,1-4H3
InChIKey
PENHSKQWTCPDFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
78.13
TPSA
55.84
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-6-CARBOXYLIC ACID
- CAS RN: 170097-67-3
- Product Code: SSC-074701
-
-
2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi dyl]propanoyl]amino]acetic acid dihydrate
- CAS RN: 170098-38-1
- Product Code: SSC-074704
-
-
-
7-bromo-6-fluoro-3,4-dihydroquinoxalin-2(1H)-one(WXFC0662)
- CAS RN: 170098-97-2
- Product Code: SSC-074712
![CAS 170098-38-1 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi dyl]propanoyl]amino]acetic acid dihydrate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/170098-38-1.gif)
