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CAS 104204-91-3 2(1H)-NAPHTHALENONE, 6-FLUORO-3,4-DIHYDRO-1-(1-METHYLETHYL)- molecular structure lightbox
CAS RN: 104204-91-3

2(1H)-NAPHTHALENONE, 6-FLUORO-3,4-DIHYDRO-1-(1-METHYLETHYL)-

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260425 100mg Out of stock Inquiry
Batchno.20251007 1g Out of stock Inquiry
Batchno.20260305 250mg Out of stock Inquiry
  • Product code: SSC-005969
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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: 0.25g, 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 104204-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

104204-91-3 / 6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one

DTXSID60452147 | 6-Fluoro-1-(propan-2-yl)-3,4-dihydronaphthalen-2(1H)-one | RefChem:308333

Standard CAS: 104204-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104204-91-3
Multi CAS
No
Molecular Formula
C13H15FO
Molecular Weight
206.260000
Exact Mass
206.110693
SMILES
CC(C)C1C(=O)CCC2=C1C=CC(=C2)F
InChI
InChI=1S/C13H15FO/c1-8(2)13-11-5-4-10(14)7-9(11)3-6-12(13)15/h4-5,7-8,13H,3,6H2,1-2H3
InChIKey
DEGWMPOIXJTKLT-UHFFFAOYSA-N
Synonyms
DTXSID60452147 6-Fluoro-1-(propan-2-yl)-3,4-dihydronaphthalen-2(1H)-one RefChem:308333 DTXCID20402966 6-fluoro-1-isopropyl-3,4-dihydronaphthalen-2(1H)-one

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.31
TPSA
17.07

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
3.1
Consensus LogP
2.96
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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