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CAS 1590-22-3 4-(2-NAPHTHYL)-4-OXOBUTANOICACID molecular structure lightbox
CAS RN: 1590-22-3

4-(2-NAPHTHYL)-4-OXOBUTANOICACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250901 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1590-22-3
  • Purity/Analytical Methods: >99.0%
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1590-22-3 / 4-naphthalen-2-yl-4-oxobutanoic acid

Standard CAS: 1590-22-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1590-22-3
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C14H12O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,16,17)
InChIKey
GZKLCZIMSAHQDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.15
TPSA
54.37

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
2.3
Consensus LogP
2.58
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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