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CAS 1314399-89-7 6,7,8-Trimethoxycinnolin-4-ol molecular structure lightbox
CAS RN: 1314399-89-7

6,7,8-Trimethoxycinnolin-4-ol

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Batchno.20250707 250mg Out of stock Inquiry
  • Product code: starshine_CAS1314399-89-7
  • Purity/Analytical Methods: >99.0%
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1314399-89-7 / 6,7,8-trimethoxy-1H-cinnolin-4-one

Standard CAS: 1314399-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314399-89-7
Multi CAS
No
Molecular Formula
C11H12N2O4
Molecular Weight
236.220000
Exact Mass
236.079707
SMILES
COC1=C(C(=C2C(=C1)C(=O)C=NN2)OC)OC
InChI
InChI=1S/C11H12N2O4/c1-15-8-4-6-7(14)5-12-13-9(6)11(17-3)10(8)16-2/h4-5H,1-3H3,(H,13,14)
InChIKey
LYCDNLGHNWCNTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.02
TPSA
73.44

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1.2
Consensus LogP
1
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.49

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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