![CAS 135450-43-0 Ethanone, 1-[6-(hydroxymethyl)-2-pyridinyl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/135450-43-0.gif)
CAS RN: 135450-43-0
Ethanone, 1-[6-(hydroxymethyl)-2-pyridinyl]- (9CI)
- Product code: SSC-043783
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 | Beijing | Inquiry |
135450-43-0 / 1-[6-(hydroxymethyl)-2-pyridinyl]ethanone
Basic Information
CAS
135450-43-0
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
CC(=O)C1=CC=CC(=N1)CO
InChI
InChI=1S/C8H9NO2/c1-6(11)8-4-2-3-7(5-10)9-8/h2-4,10H,5H2,1H3
InChIKey
HQJHOZUEJWJPKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.16
TPSA
50.19
LogP / Solubility
WLOGP
0.78
MLOGP
0.68
Consensus LogP
0.49
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.09
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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