trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol
TL;DR: trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol (CAS 98151-91-8) 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.
(9S,10S)-3-nitro-9,10-dihydrobenzo[a]pyrene-9,10-diol
Also Known As: KST-1A0170, 3-Nitrobenzo(a)pyrene-trans-9,10-dihydrodiol, trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol, (9s,10s)-3-nitro-9,10-dihydrobenzo[pqr]tetraphene-9,10-diol, Benzo(a)pyrene-9,10-diol, 9,10-dihydro-3-nitro-, trans-
| 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 | 98151-91-8 |
|---|---|
| SMILES | C1=CC2=C([C@@H]([C@H]1O)O)C3=C4C(=C2)C=CC5=C(C=CC(=C54)C=C3)[N+](=O)[O-] |
| InChIKey | DDTKLIBTCCSFGT-OXJNMPFZSA-N |
Product Overview
trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol (CAS 98151-91-8), with molecular formula C20H13NO4 and molecular weight 331.08 g/mol. IUPAC: (9S,10S)-3-nitro-9,10-dihydrobenzo[a]pyrene-9,10-diol.
Chemical Property Profile of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol
Property Insights of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol
The XLogP value of 3.7 indicates that trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol 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 trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol. Following Lipinski's Rule of Five, trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol 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 trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol?
The CAS number of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol is 98151-91-8.
What is the molecular formula of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol?
The molecular formula of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol is C20H13NO4.
What is the molecular weight of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol?
The molecular weight of trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol is 331.08 g/mol.
Where can I buy trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol?
You can request a quote for trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol?
Yes, KEHONG BIO provides custom synthesis services for trans-9,10-Dihydro-3-nitrobenzo(a)pyrene-9,10-diol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.