[email protected]
CAS 131986-05-5 4-acetyl-1-naphthoic acid molecular structure lightbox
CAS RN: 131986-05-5

4-acetyl-1-naphthoic acid

  • Product code: SSC-039037
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 131986-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

131986-05-5 / 4-acetylnaphthalene-1-carboxylic acid

Standard CAS: 131986-05-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
131986-05-5
Multi CAS
No
Molecular Formula
C13H10O3
Molecular Weight
214.220000
Exact Mass
214.062994
SMILES
CC(=O)C1=CC=C(C2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16)
InChIKey
DOCFRBZXXQJPBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.91
TPSA
54.37

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.08

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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

Customers Also Viewed

Get In Touch

Contact Us