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CAS 518-85-4 2,3-dihydro-1H-phenalen-1-one molecular structure lightbox
CAS RN: 518-85-4

2,3-dihydro-1H-phenalen-1-one

  • Product code: starshine_CAS518-85-4
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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 518-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shanghai Inquiry

518-85-4 / 2,3-dihydrophenalen-1-one

Standard CAS: 518-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
518-85-4
Multi CAS
No
Molecular Formula
C13H10O
Molecular Weight
182.220000
Exact Mass
182.073165
InChI
InChI=1S/C13H10O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-6H,7-8H2
InChIKey
NUCARPFILXBGFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.15
H-bond acceptors
1
Molar refractivity
56.6
TPSA
17.07

LogP / Solubility

WLOGP
2.97
MLOGP
2.61
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-1.72

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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