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CAS 103860-60-2 2,3-DIHYDROXYNAPHTHALENE-1,4-DICARBALDEHYDE molecular structure lightbox
CAS RN: 103860-60-2

2,3-DIHYDROXYNAPHTHALENE-1,4-DICARBALDEHYDE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250403 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20250514 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250521 250mg In stock Shanghai Inquiry
Batchno.20250220 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS103860-60-2
  • Purity/Analytical Methods: >99.0%
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103860-60-2 / 2,3-dihydroxynaphthalene-1,4-dicarbaldehyde

2,3-Dihydroxynaphthalene-1,4-dicarbaldehyde | DTXSID30650714 | RefChem:244912

Standard CAS: 103860-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103860-60-2
Multi CAS
No
Molecular Formula
C12H8O4
Molecular Weight
216.190000
Exact Mass
216.042259
SMILES
C1=CC=C2C(=C1)C(=C(C(=C2C=O)O)O)C=O
InChI
InChI=1S/C12H8O4/c13-5-9-7-3-1-2-4-8(7)10(6-14)12(16)11(9)15/h1-6,15-16H
InChIKey
NJAASVGCSYYWPZ-UHFFFAOYSA-N
Synonyms
2,3-Dihydroxynaphthalene-1,4-dicarbaldehyde DTXSID30650714 RefChem:244912 DTXCID90601464 MFCD09800457

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.05
TPSA
74.6

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2.5
Consensus LogP
2.01
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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