Ocaphane (free acid)
TL;DR: Ocaphane (free acid) (CAS 3734-80-3) is a chemical compound with molecular formula C14H20Cl2N2O2 and molecular weight 318.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid
Also Known As: Ocaphane, Ocaphane Hydrochloride, Ocaphane (free acid), Niobium hydroxide oxide, HY-19459A
| Molecular Formula | C14H20Cl2N2O2 |
|---|---|
| Molecular Weight | 318.09 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 66.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 318.09018 |
| Heavy Atoms | 20 |
| Complexity | 286.0 |
Chemical Identifiers
| CAS Number | 3734-80-3 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CC(C(=O)O)N)CN(CCCl)CCCl |
| InChIKey | IKQQYIXDSFFRTE-UHFFFAOYSA-N |
Product Overview
Ocaphane (free acid) (CAS 3734-80-3), with molecular formula C14H20Cl2N2O2 and molecular weight 318.09 g/mol. IUPAC: 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoic acid.
Chemical Property Profile of Ocaphane (free acid)
Property Insights of Ocaphane (free acid)
The XLogP value of -0.4 indicates that Ocaphane (free acid) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 66.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Ocaphane (free acid). Following Lipinski's Rule of Five, Ocaphane (free acid) has 2 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 Ocaphane (free acid)?
The CAS number of Ocaphane (free acid) is 3734-80-3.
What is the molecular formula of Ocaphane (free acid)?
The molecular formula of Ocaphane (free acid) is C14H20Cl2N2O2.
What is the molecular weight of Ocaphane (free acid)?
The molecular weight of Ocaphane (free acid) is 318.09 g/mol.
Where can I buy Ocaphane (free acid)?
You can request a quote for Ocaphane (free acid) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ocaphane (free acid)?
Yes, KEHONG BIO provides custom synthesis services for Ocaphane (free acid) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.