Crl 40598
TL;DR: Crl 40598 (CAS 70585-56-7) is a chemical compound with molecular formula C14H20ClNO4 and molecular weight 301.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-pyrrolidin-1-yl-1-(2,4,6-trihydroxyphenyl)butan-1-one;hydrochloride
Also Known As: Crl 40598, 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trihydroxyphenyl)-, hydrochloride, 4-pyrrolidin-1-yl-1-(2,4,6-trihydroxyphenyl)butan-1-one;hydrochloride, 4-pyrrolidin-1-yl-1-(2,4,6-trihydroxyphenyl)butan-1-one hydrochloride, 4-(Pyrrolidin-1-yl)-1-(2,4,6-trihydroxyphenyl)butan-1-one--hydrogen chloride (1/1)
| Molecular Formula | C14H20ClNO4 |
|---|---|
| Molecular Weight | 301.11 g/mol |
| LogP | 2.2839 |
| Topological Polar Surface Area | 81.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 301.1081 |
| Heavy Atoms | 20 |
| Complexity | 292.0 |
Chemical Identifiers
| CAS Number | 70585-56-7 |
|---|---|
| SMILES | C1CCN(C1)CCCC(=O)C2=C(C=C(C=C2O)O)O.Cl |
| InChIKey | HQQAGNPSTHHDOI-UHFFFAOYSA-N |
Product Overview
Crl 40598 (CAS 70585-56-7), with molecular formula C14H20ClNO4 and molecular weight 301.11 g/mol. IUPAC: 4-pyrrolidin-1-yl-1-(2,4,6-trihydroxyphenyl)butan-1-one;hydrochloride.
Chemical Property Profile of Crl 40598
Property Insights of Crl 40598
The XLogP value of 2.2839 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Crl 40598. The TPSA of 81.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Crl 40598. Following Lipinski's Rule of Five, Crl 40598 has 4 hydrogen bond donor(s) and 5 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 Crl 40598?
The CAS number of Crl 40598 is 70585-56-7.
What is the molecular formula of Crl 40598?
The molecular formula of Crl 40598 is C14H20ClNO4.
What is the molecular weight of Crl 40598?
The molecular weight of Crl 40598 is 301.11 g/mol.
Where can I buy Crl 40598?
You can request a quote for Crl 40598 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Crl 40598?
Yes, KEHONG BIO provides custom synthesis services for Crl 40598 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.