RefChem:327998
TL;DR: RefChem:327998 (CAS 56795-29-0) is a chemical compound with molecular formula C13H19BrClN3O and molecular weight 347.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(4-amino-3-bromo-5-cyanophenyl)-2-hydroxyethyl]-tert-butylazanium chloride
Also Known As: Benzonitrile, 2-amino-3-bromo-5-(2-(tert-butylamino)-1-hydroxyethyl)-, hydrochloride, 2-Amino-3-bromo-5-(2-(tert-butylamino)-1-hydroxyethyl)benzonitrile hydrochloride, Benzonitrile, 2-amino-3-bromo-5-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-, HCl, [2-(4-amino-3-bromo-5-cyanophenyl)-2-hydroxyethyl]-tert-butylazanium chloride, RefChem:327998
| Molecular Formula | C13H19BrClN3O |
|---|---|
| Molecular Weight | 347.04 g/mol |
| LogP | -1.7 |
| Topological Polar Surface Area | 86.7 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 347.04 |
| Heavy Atoms | 19 |
| Complexity | 320.0 |
Chemical Identifiers
| CAS Number | 56795-29-0 |
|---|---|
| SMILES | CC(C)(C)[NH2+]CC(C1=CC(=C(C(=C1)Br)N)C#N)O.[Cl-] |
| InChIKey | CNRVBHZYPJXYDD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:327998 (CAS 56795-29-0), with molecular formula C13H19BrClN3O and molecular weight 347.04 g/mol. IUPAC: [2-(4-amino-3-bromo-5-cyanophenyl)-2-hydroxyethyl]-tert-butylazanium chloride.
Chemical Property Profile of RefChem:327998
Property Insights of RefChem:327998
The XLogP value of -1.7 indicates that RefChem:327998 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 86.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:327998. Following Lipinski's Rule of Five, RefChem:327998 has 3 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 RefChem:327998?
The CAS number of RefChem:327998 is 56795-29-0.
What is the molecular formula of RefChem:327998?
The molecular formula of RefChem:327998 is C13H19BrClN3O.
What is the molecular weight of RefChem:327998?
The molecular weight of RefChem:327998 is 347.04 g/mol.
Where can I buy RefChem:327998?
You can request a quote for RefChem:327998 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:327998?
Yes, KEHONG BIO provides custom synthesis services for RefChem:327998 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.