Cromitrile
TL;DR: Cromitrile (CAS 53736-51-9) is a chemical compound with molecular formula C20H15N5O5 and molecular weight 405.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-hydroxy-3-[4-oxo-2-(2H-tetrazol-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
Also Known As: Cromitrile, Cromitrilo, Cromitrilum, Cromitrile [INN], Cromitrilum [INN-Latin]
| Molecular Formula | C20H15N5O5 |
|---|---|
| Molecular Weight | 405.11 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 405.10733 |
| Heavy Atoms | 30 |
| Complexity | 686.0 |
Chemical Identifiers
| CAS Number | 53736-51-9 |
|---|---|
| SMILES | C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)C#N)O)C(=O)C=C(O2)C4=NNN=N4 |
| InChIKey | AQMBNKMVOOFSOJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cromitrile (CAS 53736-51-9), with molecular formula C20H15N5O5 and molecular weight 405.11 g/mol. IUPAC: 4-[2-hydroxy-3-[4-oxo-2-(2H-tetrazol-5-yl)chromen-5-yl]oxypropoxy]benzonitrile.
Chemical Property Profile of Cromitrile
Property Insights of Cromitrile
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cromitrile. The TPSA of 143.0 Ų indicates high polarity, suggesting Cromitrile may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cromitrile has 2 hydrogen bond donor(s) and 9 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 Cromitrile?
The CAS number of Cromitrile is 53736-51-9.
What is the molecular formula of Cromitrile?
The molecular formula of Cromitrile is C20H15N5O5.
What is the molecular weight of Cromitrile?
The molecular weight of Cromitrile is 405.11 g/mol.
Where can I buy Cromitrile?
You can request a quote for Cromitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cromitrile?
Yes, KEHONG BIO provides custom synthesis services for Cromitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.