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CAS 134388-88-8 3-Ethyl 2-Methyl 6-hydroxy-3,4-dihydroisoquinoline-2,3(1H)-dicarboxylate molecular structure lightbox
CAS RN: 134388-88-8

3-Ethyl 2-Methyl 6-hydroxy-3,4-dihydroisoquinoline-2,3(1H)-dicarboxylate

  • Product code: SSC-042056
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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: ≥95%
  • 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 134388-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

134388-88-8 / 3-O-ethyl 2-O-methyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

Standard CAS: 134388-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134388-88-8
Multi CAS
No
Molecular Formula
C14H17NO5
Molecular Weight
279.290000
Exact Mass
279.110673
SMILES
CCOC(=O)C1CC2=C(CN1C(=O)OC)C=CC(=C2)O
InChI
InChI=1S/C14H17NO5/c1-3-20-13(17)12-7-10-6-11(16)5-4-9(10)8-15(12)14(18)19-2/h4-6,12,16H,3,7-8H2,1-2H3
InChIKey
FUIIRPDTBLOESH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.18
TPSA
76.07

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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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