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CAS RN: 1393554-44-3
1-(6-Chloro-4-hydroxy-pyridin-3-yl)-ethanone
- Product code: SSC-049857
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1393554-44-3 / 5-acetyl-2-chloro-1H-pyridin-4-one
Basic Information
CAS
1393554-44-3
Multi CAS
No
Molecular Formula
C7H6ClNO2
Molecular Weight
171.580000
Exact Mass
171.008706
SMILES
CC(=O)C1=CNC(=CC1=O)Cl
InChI
InChI=1S/C7H6ClNO2/c1-4(10)5-3-9-7(8)2-6(5)11/h2-3H,1H3,(H,9,11)
InChIKey
GGFVSXSAHGYOQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.08
TPSA
49.93
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
0.9
Consensus LogP
1.07
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-2.89
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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