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CAS 650597-74-3 methyl 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate molecular structure lightbox
CAS RN: 650597-74-3

methyl 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate

  • Product code: SSC-174714
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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 650597-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

650597-74-3 / methyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

Standard CAS: 650597-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
650597-74-3
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
InChI
InChI=1S/C11H11NO4/c1-16-11(15)7-5-6-8(12-10(7)14)3-2-4-9(6)13/h5H,2-4H2,1H3,(H,12,14)
InChIKey
NNYXUVSUSOCWRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.67
TPSA
76.23

LogP / Solubility

WLOGP
0.68
MLOGP
0.6
XLogP3
0.1
Consensus LogP
0.46
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.59

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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