CAS RN: 1392271-34-9
1-(2-(Hydroxymethyl)pyridin-4-yl)ethanone
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1392271-34-9
- Purity/Analytical Methods: >99.0%
1392271-34-9 / 1-[2-(hydroxymethyl)-4-pyridinyl]ethanone
Basic Information
CAS
1392271-34-9
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
CC(=O)C1=CC(=NC=C1)CO
InChI
InChI=1S/C8H9NO2/c1-6(11)7-2-3-9-8(4-7)5-10/h2-4,10H,5H2,1H3
InChIKey
AQYZGEYXKACSJG-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
XLogP3
-0.3
Consensus LogP
0.39
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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![CAS 1392271-80-5 1-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62629409(1).gif)
