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CAS 93258-88-9 METHYL 1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-5-CARBOXYLATE molecular structure lightbox
CAS RN: 93258-88-9

METHYL 1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-5-CARBOXYLATE

  • Product code: SSC-207249
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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 93258-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

93258-88-9 / methyl 1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate

Standard CAS: 93258-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
93258-88-9
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
InChI
InChI=1S/C11H11NO3/c1-15-11(14)9-4-2-3-8-7(9)5-6-12-10(8)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKey
GSWJOSIENRJOBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.82
TPSA
55.4

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
1.1
Consensus LogP
0.84
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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