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CAS 89781-52-2 8-OXO-5,6,7,8-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 89781-52-2

8-OXO-5,6,7,8-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260202 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS89781-52-2
  • Purity/Analytical Methods: >99.0%
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89781-52-2 / 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid

Standard CAS: 89781-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89781-52-2
Multi CAS
No
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
InChI
InChI=1S/C11H10O3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2,(H,13,14)
InChIKey
NZBNORDTBKGVQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.67
TPSA
54.37

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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