CAS RN: 212138-35-7
4-(2-pyridin-4-ylethynyl)benzoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS212138-35-7
- Purity/Analytical Methods: >99.0%
212138-35-7 / 4-(2-pyridin-4-ylethynyl)benzoic acid
Basic Information
CAS
212138-35-7
Multi CAS
No
Molecular Formula
C14H9NO2
Molecular Weight
223.230000
Exact Mass
223.063329
SMILES
C1=CC(=CC=C1C#CC2=CC=NC=C2)C(=O)O
InChI
InChI=1S/C14H9NO2/c16-14(17)13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h3-10H,(H,16,17)
InChIKey
PYYKTYOHZJQKLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.62
TPSA
50.19
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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DICHLORO[(R)-(+)-2,2′-BIS(DIPHENYLPHOSPHINO)-1,1′-BINAPHTHYL][(1R,2R)-(+)-1,2-DIPHENYLETHYLENEDIAMINE]RUTHENIUM (II)
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![CAS 212143-23-2 DICHLORO[(R)-(+)-2,2′-BIS(DIPHENYLPHOSPHINO)-1,1′-BINAPHTHYL][(1R,2R)-(+)-1,2-DIPHENYLETHYLENEDIAMINE]RUTHENIUM (II) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/212143-23-2.gif)