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CAS 50845-31-3 4-hydroxy-6,7-diMethoxy-3-quinolinecarbonitrile molecular structure lightbox
CAS RN: 50845-31-3

4-hydroxy-6,7-diMethoxy-3-quinolinecarbonitrile

  • Product code: SSC-157593
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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: 0.25g, 1g, 5g
  • 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 50845-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

50845-31-3 / 6,7-dimethoxy-4-oxo-1H-quinoline-3-carbonitrile

Standard CAS: 50845-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50845-31-3
Multi CAS
No
Molecular Formula
C12H10N2O3
Molecular Weight
230.220000
Exact Mass
230.069142
InChI
InChI=1S/C12H10N2O3/c1-16-10-3-8-9(4-11(10)17-2)14-6-7(5-13)12(8)15/h3-4,6H,1-2H3,(H,14,15)
InChIKey
VZJDHPYFCBLKGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.39
TPSA
75.11

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.12

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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