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CAS 143767-55-9 DiMethyl 2-Acetyl-1,2-dihydroisoquinoline-3,3(4H)-dicarboxylate molecular structure lightbox
CAS RN: 143767-55-9

DiMethyl 2-Acetyl-1,2-dihydroisoquinoline-3,3(4H)-dicarboxylate

  • Product code: SSC-055098
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 143767-55-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g ≥95% 1 In Stock Shenzhen Inquiry

143767-55-9 / dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate

Standard CAS: 143767-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143767-55-9
Multi CAS
No
Molecular Formula
C15H17NO5
Molecular Weight
291.300000
Exact Mass
291.110673
SMILES
CC(=O)N1CC2=CC=CC=C2CC1(C(=O)OC)C(=O)OC
InChI
InChI=1S/C15H17NO5/c1-10(17)16-9-12-7-5-4-6-11(12)8-15(16,13(18)20-2)14(19)21-3/h4-7H,8-9H2,1-3H3
InChIKey
NXSLBAAENZSPFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
73.13
TPSA
72.91

LogP / Solubility

WLOGP
0.68
MLOGP
0.61
XLogP3
1.1
Consensus LogP
0.8
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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