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CAS 131496-21-4 Ethanone, 2-hydroxy-1-(1-naphthalenyl)- molecular structure lightbox
CAS RN: 131496-21-4

Ethanone, 2-hydroxy-1-(1-naphthalenyl)-

  • Product code: SSC-038578
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 131496-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

131496-21-4 / 2-hydroxy-1-naphthalen-1-ylethanone

Standard CAS: 131496-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131496-21-4
Multi CAS
No
Molecular Formula
C12H10O2
Molecular Weight
186.210000
Exact Mass
186.068080
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)CO
InChI
InChI=1S/C12H10O2/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2
InChIKey
BEIIYTIDGSZGDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.36
TPSA
37.3

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.2
Consensus LogP
1.99
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.43

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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