4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid
TL;DR: 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid (CAS 333357-96-3) is a chemical compound with molecular formula C17H17NO2 and molecular weight 267.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoic acid
Also Known As: ylmethyl)benzoic acid, 4-(3,4-DIHYDRO-2(1H)-ISOQUINOLINYLMETHYL)BENZOIC ACID, CHEMBRDG-BB 5262466, 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoic acid, 4-((3,4-Dihydroisoquinolin-2(1H)-yl)methyl)benzoic acid
| Molecular Formula | C17H17NO2 |
|---|---|
| Molecular Weight | 267.13 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 267.12592 |
| Heavy Atoms | 20 |
| Complexity | 336.0 |
Chemical Identifiers
| CAS Number | 333357-96-3 |
|---|---|
| SMILES | C1CN(CC2=CC=CC=C21)CC3=CC=C(C=C3)C(=O)O |
| InChIKey | YGDCSVTTWQYOCN-UHFFFAOYSA-N |
Product Overview
4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid (CAS 333357-96-3), with molecular formula C17H17NO2 and molecular weight 267.13 g/mol. IUPAC: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoic acid.
Chemical Property Profile of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid
Property Insights of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid. With a topological polar surface area (TPSA) of 40.5 Ų, 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid 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 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid?
The CAS number of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid is 333357-96-3.
What is the molecular formula of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid?
The molecular formula of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid is C17H17NO2.
What is the molecular weight of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid?
The molecular weight of 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid is 267.13 g/mol.
Where can I buy 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid?
You can request a quote for 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.