NCIStruc1_000066
TL;DR: NCIStruc1_000066 (CAS 5715-76-4) is a chemical compound with molecular formula C29H18O6 and molecular weight 462.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(3-carboxy-4-oxonaphthalen-1-ylidene)-phenylmethyl]-1-hydroxynaphthalene-2-carboxylic acid
Also Known As: NCIStruc1_000066, NCIStruc1_000070, NCIStruc2_001720, NCIStruc2_001932, C.I. Mordant Green 31 parent
| Molecular Formula | C29H18O6 |
|---|---|
| Molecular Weight | 462.11 g/mol |
| LogP | 7.0 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 462.11035 |
| Heavy Atoms | 35 |
| Complexity | 925.0 |
Chemical Identifiers
| CAS Number | 5715-76-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=C2C=C(C(=O)C3=CC=CC=C32)C(=O)O)C4=CC(=C(C5=CC=CC=C54)O)C(=O)O |
| InChIKey | AFVABAWOCZCCMK-UHFFFAOYSA-N |
Product Overview
NCIStruc1_000066 (CAS 5715-76-4), with molecular formula C29H18O6 and molecular weight 462.11 g/mol. IUPAC: 4-[(3-carboxy-4-oxonaphthalen-1-ylidene)-phenylmethyl]-1-hydroxynaphthalene-2-carboxylic acid.
Chemical Property Profile of NCIStruc1_000066
Property Insights of NCIStruc1_000066
The XLogP value of 7.0 indicates that NCIStruc1_000066 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NCIStruc1_000066. Following Lipinski's Rule of Five, NCIStruc1_000066 has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCIStruc1_000066?
The CAS number of NCIStruc1_000066 is 5715-76-4.
What is the molecular formula of NCIStruc1_000066?
The molecular formula of NCIStruc1_000066 is C29H18O6.
What is the molecular weight of NCIStruc1_000066?
The molecular weight of NCIStruc1_000066 is 462.11 g/mol.
Where can I buy NCIStruc1_000066?
You can request a quote for NCIStruc1_000066 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCIStruc1_000066?
Yes, KEHONG BIO provides custom synthesis services for NCIStruc1_000066 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.