![CAS 1097777-60-0 4′-hydroxy-3′-nitro-[1,1′-biphenyl]-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1097777-60-0.gif)
CAS RN: 1097777-60-0
4′-hydroxy-3′-nitro-[1,1′-biphenyl]-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250201 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1097777-60-0
- Purity/Analytical Methods: >99.0%
1097777-60-0 / 3-(4-hydroxy-3-nitrophenyl)benzoic acid
4-(3-CARBOXYPHENYL)-2-NITROPHENOL | MFCD18315917 | 3-(4-hydroxy-3-nitrophenyl)benzoic acid
Basic Information
CAS
1097777-60-0
Multi CAS
No
Molecular Formula
C13H9NO5
Molecular Weight
259.210000
Exact Mass
259.048072
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO5/c15-12-5-4-9(7-11(12)14(18)19)8-2-1-3-10(6-8)13(16)17/h1-7,15H,(H,16,17)
InChIKey
HUXDQTGERXRBIH-UHFFFAOYSA-N
Synonyms
4-(3-CARBOXYPHENYL)-2-NITROPHENOL
MFCD18315917
3-(4-hydroxy-3-nitrophenyl)benzoic acid
4'-Hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylic acid
Eltrombopag Impurity F
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.16
TPSA
100.67
LogP / Solubility
WLOGP
2.67
MLOGP
2.35
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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