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CAS 104501-59-9 Ethanone, 2-hydroxy-1-(3-pyridinyl)- (9CI) molecular structure lightbox
CAS RN: 104501-59-9

Ethanone, 2-hydroxy-1-(3-pyridinyl)- (9CI)

  • Product code: SSC-006310
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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: 0.1g, 0.25g, 1g, 5g
  • 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 104501-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

104501-59-9 / 2-hydroxy-1-pyridin-3-ylethanone

DTXSID40542010 | 2-Hydroxy-1-(pyridin-3-yl)ethan-1-one | RefChem:261573

Standard CAS: 104501-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104501-59-9
Multi CAS
No
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
SMILES
C1=CC(=CN=C1)C(=O)CO
InChI
InChI=1S/C7H7NO2/c9-5-7(10)6-2-1-3-8-4-6/h1-4,9H,5H2
InChIKey
APHOGJYLIQFYOL-UHFFFAOYSA-N
Synonyms
DTXSID40542010 2-Hydroxy-1-(pyridin-3-yl)ethan-1-one RefChem:261573 DTXCID70492796 2-Hydroxy-1-(3-pyridyl)ethanone

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.65
TPSA
50.19

LogP / Solubility

WLOGP
0.26
MLOGP
0.22
XLogP3
-0.2
Consensus LogP
0.09
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
Class (SILICOS-IT)
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)
-3.37

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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