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CAS 91092-92-1 3-CARBOMETHOXY-1 2 3 4-TETRAHYDROISOQUI& molecular structure lightbox
CAS RN: 91092-92-1

3-CARBOMETHOXY-1 2 3 4-TETRAHYDROISOQUI&

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS91092-92-1
  • Purity/Analytical Methods: >99.0%
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91092-92-1 / methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

Standard CAS: 91092-92-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91092-92-1
Multi CAS
Yes
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
InChI
InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,13H,1H3,(H,12,14)
InChIKey
JOURGLFWVLLAPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.57
TPSA
79.39

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.3
Consensus LogP
1.07
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.33

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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