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CAS 116409-31-5 1-Hydroxyisoquinoline-8-carboxylic acid molecular structure lightbox
CAS RN: 116409-31-5

1-Hydroxyisoquinoline-8-carboxylic acid

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260204 1g In stock Shanghai Inquiry
Batchno.20250905 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS116409-31-5
  • Purity/Analytical Methods: >99.0%
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116409-31-5 / 1-oxo-2H-isoquinoline-8-carboxylic acid

1-Hydroxyisoquinoline-8-carboxylic acid | 1-oxo-1,2-dihydroisoquinoline-8-carboxylic acid | 1-oxo-2H-isoquinoline-8-carboxylic acid

Standard CAS: 116409-31-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116409-31-5
Multi CAS
Yes
Molecular Formula
C10H7NO3
Molecular Weight
189.170000
Exact Mass
189.042593
SMILES
C1=CC2=C(C(=C1)C(=O)O)C(=O)NC=C2
InChI
InChI=1S/C10H7NO3/c12-9-8-6(4-5-11-9)2-1-3-7(8)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKey
QBXCLJYVSNJXSS-UHFFFAOYSA-N
Synonyms
1-Hydroxyisoquinoline-8-carboxylic acid 1-oxo-1,2-dihydroisoquinoline-8-carboxylic acid 1-oxo-2H-isoquinoline-8-carboxylic acid 8-Isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo- 1-Oxo-1,2-dihydroisoquinoline-8-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.53
TPSA
70.16

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
0.9
Consensus LogP
1.07
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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

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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