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CAS 104190-22-9 Ethanone,1-(2-ethynylphenyl)-(9CI) molecular structure lightbox
CAS RN: 104190-22-9

Ethanone,1-(2-ethynylphenyl)-(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-005954
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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 104190-22-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

104190-22-9 / 1-(2-ethynylphenyl)ethanone

1-(2-Ethynylphenyl)ethanone | 1-(2-ethynylphenyl)ethan-1-one | Ethanone,1-(2-ethynylphenyl)-(9CI)

Standard CAS: 104190-22-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104190-22-9
Multi CAS
No
Molecular Formula
C10H8O
Molecular Weight
144.170000
Exact Mass
144.057515
SMILES
CC(=O)C1=CC=CC=C1C#C
InChI
InChI=1S/C10H8O/c1-3-9-6-4-5-7-10(9)8(2)11/h1,4-7H,2H3
InChIKey
YQXSJPABBZMARN-UHFFFAOYSA-N
Synonyms
1-(2-Ethynylphenyl)ethanone 1-(2-ethynylphenyl)ethan-1-one Ethanone,1-(2-ethynylphenyl)-(9CI) MFCD18207358 Ethanone, 1-(2-ethynylphenyl)-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.38
TPSA
17.07

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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