CAS RN: 1256805-99-8
2-Ethynyl-3-Methoxypyridine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1256805-99-8
- Purity/Analytical Methods: >99.0%
1256805-99-8 / 2-ethynyl-3-methoxypyridine
Basic Information
CAS
1256805-99-8
Multi CAS
No
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
SMILES
COC1=C(N=CC=C1)C#C
InChI
InChI=1S/C8H7NO/c1-3-7-8(10-2)5-4-6-9-7/h1,4-6H,2H3
InChIKey
QXMSDSFEQQXTFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.72
TPSA
22.12
LogP / Solubility
WLOGP
1.07
MLOGP
0.93
XLogP3
1.1
Consensus LogP
1.03
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.43
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)
-2.77
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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