benzo(a)pyrene-3-O-glucuronide
TL;DR: benzo(a)pyrene-3-O-glucuronide (CAS 60262-81-9) is a chemical compound with molecular formula C26H20O7 and molecular weight 444.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6S)-6-benzo[a]pyren-3-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Benzo(a)pyrene-3-O-glucuronide, 3-Hydroxy Benzopyrene O-b-D-glucuronide, 3-Hydroxy Benzopyrene O-beta-D-glucuronide, 3-Benzo(a)pyrenyl beta-glucopyranosiduronic acid, 3-Hydroxy Benzopyrene O-
| Molecular Formula | C26H20O7 |
|---|---|
| Molecular Weight | 444.12 g/mol |
| LogP | 3.0082 |
| Topological Polar Surface Area | 116.45 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 444.1209 |
| Heavy Atoms | 33 |
| Complexity | 1527.8702 |
Chemical Identifiers
| CAS Number | 60262-81-9 |
|---|---|
| SMILES | C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
Product Overview
benzo(a)pyrene-3-O-glucuronide (CAS 60262-81-9), with molecular formula C26H20O7 and molecular weight 444.12 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-benzo[a]pyren-3-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of benzo(a)pyrene-3-O-glucuronide
Property Insights of benzo(a)pyrene-3-O-glucuronide
The XLogP value of 3.0082 indicates that benzo(a)pyrene-3-O-glucuronide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.45 Ų falls within the moderate polarity range, balancing permeability and solubility for benzo(a)pyrene-3-O-glucuronide. Following Lipinski's Rule of Five, benzo(a)pyrene-3-O-glucuronide has 4 hydrogen bond donor(s) and 6 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 benzo(a)pyrene-3-O-glucuronide?
The CAS number of benzo(a)pyrene-3-O-glucuronide is 60262-81-9.
What is the molecular formula of benzo(a)pyrene-3-O-glucuronide?
The molecular formula of benzo(a)pyrene-3-O-glucuronide is C26H20O7.
What is the molecular weight of benzo(a)pyrene-3-O-glucuronide?
The molecular weight of benzo(a)pyrene-3-O-glucuronide is 444.12 g/mol.
Where can I buy benzo(a)pyrene-3-O-glucuronide?
You can request a quote for benzo(a)pyrene-3-O-glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzo(a)pyrene-3-O-glucuronide?
Yes, KEHONG BIO provides custom synthesis services for benzo(a)pyrene-3-O-glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.