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CAS RN: 1258637-09-0
3-Cyano-5-hydroxy-[1,1-biphenyl]-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINC905209
1258637-09-0 / 3-(3-cyanophenyl)-5-hydroxybenzoic acid
Basic Information
CAS
1258637-09-0
Multi CAS
No
Molecular Formula
C14H9NO3
Molecular Weight
239.230000
Exact Mass
239.058243
SMILES
C1=CC(=CC(=C1)C2=CC(=CC(=C2)O)C(=O)O)C#N
InChI
InChI=1S/C14H9NO3/c15-8-9-2-1-3-10(4-9)11-5-12(14(17)18)7-13(16)6-11/h1-7,16H,(H,17,18)
InChIKey
QYZVOMJDXIGJQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.22
TPSA
81.32
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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