CAS RN: 953731-93-6
6-(3-Bromophenoxy)-3-pyridinecarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260608 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
953731-93-6 / 6-(3-bromophenoxy)pyridine-3-carboxylic acid
6-(3-bromophenoxy)pyridine-3-carboxylic acid | 6-(3-Bromophenoxy)-3-pyridinecarboxylic acid | 6-(3-bromophenoxy)nicotinic acid
Basic Information
CAS
953731-93-6
Multi CAS
No
Molecular Formula
BC12H8O3Rn
Molecular Weight
294.100000
Exact Mass
292.968760
SMILES
C1=CC(=CC(=C1)Br)OC2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H8BrNO3/c13-9-2-1-3-10(6-9)17-11-5-4-8(7-14-11)12(15)16/h1-7H,(H,15,16)
InChIKey
ZPYHFZDCAZOSBO-UHFFFAOYSA-N
Synonyms
6-(3-bromophenoxy)pyridine-3-carboxylic acid
6-(3-Bromophenoxy)-3-pyridinecarboxylic acid
6-(3-bromophenoxy)nicotinic acid
MFCD09731251
DNB73193
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.41
TPSA
59.42
LogP / Solubility
WLOGP
3.33
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly 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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
![CAS 953-69-5 4-Phenylbicyclo[2.2.2]octane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/953-69-5.gif)
