![2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid structure](/static/products/4142/41429-16-7.webp)
2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid
TL;DR: 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid (CAS 41429-16-7) is a chemical compound with molecular formula C19H19NO2S and molecular weight 325.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid
Also Known As: ChemDiv2_003691, 4-(Difluoromethoxy)phenylacetonitrile, BAS 01365876, IDI1_002406, 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid
| Molecular Formula | C19H19NO2S |
|---|---|
| Molecular Weight | 325.11 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 75.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 325.11365 |
| Heavy Atoms | 23 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 41429-16-7 |
|---|---|
| SMILES | CC1(CC2=CC=CC=C2C(=N1)CSC3=CC=CC=C3C(=O)O)C |
| InChIKey | FHOXRVCLHWCBCV-UHFFFAOYSA-N |
Product Overview
2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid (CAS 41429-16-7), with molecular formula C19H19NO2S and molecular weight 325.11 g/mol. IUPAC: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid.
Chemical Property Profile of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid
Property Insights of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid
The XLogP value of 4.0 indicates that 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid. Following Lipinski's Rule of Five, 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid has 1 hydrogen bond donor(s) and 4 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 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid?
The CAS number of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid is 41429-16-7.
What is the molecular formula of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid?
The molecular formula of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid is C19H19NO2S.
What is the molecular weight of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid?
The molecular weight of 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid is 325.11 g/mol.
Where can I buy 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid?
You can request a quote for 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[[(3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)methyl]thio]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.