Doebner's Violet
TL;DR: Doebner's Violet (CAS 3442-83-9) is a chemical compound with molecular formula C19H17ClN2 and molecular weight 308.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline;hydrochloride
Also Known As: Doebner's Violet, Malachitgruen, Benzenamine, 4-[(4-imino-2,5-cyclohexadien-1-ylidene)phenylmethyl]-, monohydrochloride, 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)benzyl]aniline monohydrochloride, Benzenamine, 4-((4-imino-2,5-cyclohexadien-1-ylidene)phenylmethyl)-, hydrochloride (1:1)
| Molecular Formula | C19H17ClN2 |
|---|---|
| Molecular Weight | 308.11 g/mol |
| LogP | 4.64 |
| Topological Polar Surface Area | 49.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 308.10803 |
| Heavy Atoms | 22 |
| Complexity | 452.0 |
Chemical Identifiers
| CAS Number | 3442-83-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N.Cl |
| InChIKey | SPJSTBGXLCMAJN-UHFFFAOYSA-N |
Product Overview
Doebner's Violet (CAS 3442-83-9), with molecular formula C19H17ClN2 and molecular weight 308.11 g/mol. IUPAC: 4-[(4-iminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline;hydrochloride.
Chemical Property Profile of Doebner's Violet
Property Insights of Doebner's Violet
The XLogP value of 4.64 indicates that Doebner's Violet is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.9 Ų, Doebner's Violet exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Doebner's Violet has 3 hydrogen bond donor(s) and 2 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 Doebner's Violet?
The CAS number of Doebner's Violet is 3442-83-9.
What is the molecular formula of Doebner's Violet?
The molecular formula of Doebner's Violet is C19H17ClN2.
What is the molecular weight of Doebner's Violet?
The molecular weight of Doebner's Violet is 308.11 g/mol.
Where can I buy Doebner's Violet?
You can request a quote for Doebner's Violet directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Doebner's Violet?
Yes, KEHONG BIO provides custom synthesis services for Doebner's Violet and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.