RefChem:561811
TL;DR: RefChem:561811 (CAS 68310-88-3) is a chemical compound with molecular formula C27H25N3O2 and molecular weight 423.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;benzoic acid
Also Known As: C.I. Pigment Violet 4 (fugitive), benzoate, C.I. Pigment Violet 4 (fugitive) benzoate, (5-Fluoro-12-methylbenzo[a]anthracen-7-yl)methyl acetate, 1-{4-[2-(2-Hydroxy-propylamino)-ethyl]-piperazin-1-yl}-propan-2-ol, 4,4'-{[(4e)-4-imino-3-methylcyclohexa-2,5-dien-1-ylidene]methanediyl}dianiline benzoate(1:1)
| Molecular Formula | C27H25N3O2 |
|---|---|
| Molecular Weight | 423.19 g/mol |
| LogP | 5.57 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 423.19467 |
| Heavy Atoms | 32 |
| Complexity | 619.0 |
Chemical Identifiers
| CAS Number | 68310-88-3 |
|---|---|
| SMILES | CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.C1=CC=C(C=C1)C(=O)O |
| InChIKey | IAQOSXVGHHEUBZ-UHFFFAOYSA-N |
Product Overview
RefChem:561811 (CAS 68310-88-3), with molecular formula C27H25N3O2 and molecular weight 423.19 g/mol. IUPAC: 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;benzoic acid.
Chemical Property Profile of RefChem:561811
Property Insights of RefChem:561811
The XLogP value of 5.57 indicates that RefChem:561811 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:561811. Following Lipinski's Rule of Five, RefChem:561811 has 4 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:561811?
The CAS number of RefChem:561811 is 68310-88-3.
What is the molecular formula of RefChem:561811?
The molecular formula of RefChem:561811 is C27H25N3O2.
What is the molecular weight of RefChem:561811?
The molecular weight of RefChem:561811 is 423.19 g/mol.
Where can I buy RefChem:561811?
You can request a quote for RefChem:561811 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:561811?
Yes, KEHONG BIO provides custom synthesis services for RefChem:561811 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.