胡萝卜醇
TL;DR: 胡萝卜醇 (CAS 465-28-1) is a chemical compound with molecular formula C16H21Cl2NO7 and molecular weight 409.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
胡萝卜醇
(2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Aniline mustard glucuronide, p-Hydroxyaniline mustard glucuronide, Aniline mustard glucuronic acid conjugate, 4-(Bis(2-chloroethyl)amino)phenyl beta-D-glucopyranosiduronic acid, J1.149.121I
| Molecular Formula | C16H21Cl2NO7 |
|---|---|
| Molecular Weight | 409.07 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 120.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 409.06952 |
| Heavy Atoms | 26 |
| Complexity | 444.0 |
Chemical Identifiers
| CAS Number | 465-28-1 |
|---|---|
| SMILES | C1=CC(=CC=C1N(CCCl)CCCl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| InChIKey | FKAKYXAWOQIXGQ-JHZZJYKESA-N |
Product Overview
胡萝卜醇 (CAS 465-28-1), with molecular formula C16H21Cl2NO7 and molecular weight 409.07 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of 胡萝卜醇
Property Insights of 胡萝卜醇
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 胡萝卜醇. The TPSA of 120.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 胡萝卜醇. Following Lipinski's Rule of Five, 胡萝卜醇 has 4 hydrogen bond donor(s) and 8 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 胡萝卜醇?
The CAS number of 胡萝卜醇 is 465-28-1.
What is the molecular formula of 胡萝卜醇?
The molecular formula of 胡萝卜醇 is C16H21Cl2NO7.
What is the molecular weight of 胡萝卜醇?
The molecular weight of 胡萝卜醇 is 409.07 g/mol.
Where can I buy 胡萝卜醇?
You can request a quote for 胡萝卜醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 胡萝卜醇?
Yes, KEHONG BIO provides custom synthesis services for 胡萝卜醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.