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CAS 14028-68-3 1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, ethyl ester molecular structure lightbox
CAS RN: 14028-68-3

1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, ethyl ester

  • Product code: SSC-050840
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 14028-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

14028-68-3 / ethyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

Standard CAS: 14028-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14028-68-3
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CCOC(=O)CC1C2=CC(=C(C=C2CCN1)OC)OC
InChI
InChI=1S/C15H21NO4/c1-4-20-15(17)9-12-11-8-14(19-3)13(18-2)7-10(11)5-6-16-12/h7-8,12,16H,4-6,9H2,1-3H3
InChIKey
RLUWHGCQILMZMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.24
TPSA
56.79

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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