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CAS 1104606-44-1 2-chloro-1-(5-fluoropyridin-2-yl)ethanone molecular structure lightbox
CAS RN: 1104606-44-1

2-chloro-1-(5-fluoropyridin-2-yl)ethanone

  • Product code: SSC-011527
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1104606-44-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1104606-44-1 / 2-chloro-1-(5-fluoro-2-pyridinyl)ethanone

2-Chloro-1-(5-fluoro-2-pyridyl)ethanone | 2-chloro-1-(5-fluoropyridin-2-yl)ethanone | MFCD17169899

Standard CAS: 1104606-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1104606-44-1
Multi CAS
Yes
Molecular Formula
C7H5ClFNO
Molecular Weight
173.570000
Exact Mass
173.004370
SMILES
C1=CC(=NC=C1F)C(=O)CCl
InChI
InChI=1S/C7H5ClFNO/c8-3-7(11)6-2-1-5(9)4-10-6/h1-2,4H,3H2
InChIKey
QSLVDXVEJNXOKD-UHFFFAOYSA-N
Synonyms
2-Chloro-1-(5-fluoro-2-pyridyl)ethanone 2-chloro-1-(5-fluoropyridin-2-yl)ethanone MFCD17169899 2-chloro-1-(5-fluoro-2-pyridinyl)Ethanone 2-chloro-1-(5-fluoropyridin-2-yl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
39.25
TPSA
29.96

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.61

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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