1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol
TL;DR: 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol (CAS 88598-59-8) is a chemical compound with molecular formula C20H13NO4 and molecular weight 331.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7S,8S)-1-nitro-7,8-dihydrobenzo[a]pyrene-7,8-diol
Also Known As: NIOSH/DJ6310275, KST-1A9072, 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol, 1-Nitrobenzo(a)pyrene-trans-7,8-dihydrodiol, (7s,8s)-1-nitro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol
| Molecular Formula | C20H13NO4 |
|---|---|
| Molecular Weight | 331.08 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 86.3 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 331.08447 |
| Heavy Atoms | 25 |
| Complexity | 587.0 |
Chemical Identifiers
| CAS Number | 88598-59-8 |
|---|---|
| SMILES | C1=CC2=C(C=C3C=CC4=C5C3=C2C=CC5=C(C=C4)[N+](=O)[O-])[C@@H]([C@H]1O)O |
| InChIKey | SAMPKXSEJLLYLT-PXNSSMCTSA-N |
Product Overview
1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol (CAS 88598-59-8), with molecular formula C20H13NO4 and molecular weight 331.08 g/mol. IUPAC: (7S,8S)-1-nitro-7,8-dihydrobenzo[a]pyrene-7,8-diol.
Chemical Property Profile of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol
Property Insights of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol
The XLogP value of 3.7 indicates that 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol. Following Lipinski's Rule of Five, 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol has 2 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 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol?
The CAS number of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol is 88598-59-8.
What is the molecular formula of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol?
The molecular formula of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol is C20H13NO4.
What is the molecular weight of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol?
The molecular weight of 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol is 331.08 g/mol.
Where can I buy 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol?
You can request a quote for 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol?
Yes, KEHONG BIO provides custom synthesis services for 1-Nitrobenzo(a)pyrene trans-7,8-dihydrodiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.