Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)
TL;DR: Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) (CAS 55841-58-2) is a chemical compound with molecular formula C12H12BrNO2 and molecular weight 281.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isoquinolin-2-ium-1-ylacetate bromide
Also Known As: Isoquinolinium, methoxycarbonylmethyl-, bromide, methyl 2-isoquinolin-2-ium-1-ylacetate bromide, Isoquinolinium, 2-(2-methoxy-2-oxoethyl)-, bromide, ISOQUINOLINIUM, CARBOXYMETHYL-, BROMIDE, METHYL ESTER, Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)
| Molecular Formula | C12H12BrNO2 |
|---|---|
| Molecular Weight | 281.01 g/mol |
| LogP | -1.63 |
| Topological Polar Surface Area | 40.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 281.00513 |
| Heavy Atoms | 16 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 55841-58-2 |
|---|---|
| SMILES | COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-] |
| InChIKey | KUMUSIFXECKUCC-UHFFFAOYSA-N |
Product Overview
Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) (CAS 55841-58-2), with molecular formula C12H12BrNO2 and molecular weight 281.01 g/mol. IUPAC: methyl 2-isoquinolin-2-ium-1-ylacetate bromide.
Chemical Property Profile of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)
Property Insights of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)
The XLogP value of -1.63 indicates that Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 40.4 Ų, Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)?
The CAS number of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) is 55841-58-2.
What is the molecular formula of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)?
The molecular formula of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) is C12H12BrNO2.
What is the molecular weight of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)?
The molecular weight of Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) is 281.01 g/mol.
Where can I buy Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)?
You can request a quote for Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1)?
Yes, KEHONG BIO provides custom synthesis services for Methyl (isoquinolin-1-yl)acetate--hydrogen bromide (1/1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.