EINECS 287-904-0
TL;DR: EINECS 287-904-0 (CAS 85605-16-9) is a chemical compound with molecular formula C18H15CaN5O8S2 and molecular weight 533.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
calcium 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
Also Known As: EINECS 287-904-0, Calcium 5-acetamido-2-((4,5-dihydro-3-methyl-5-oxo-1-(3-sulphonatophenyl)-1H-pyrazol-4-yl)azo)benzenesulphonate, Acetamide,N-[2-[2-(2-chloro-4,6-dinitrophenyl)diazenyl]-4-(2-methoxyethoxy)-5-[(1-methylpropyl)amino]phenyl], Benzenesulfonic acid,5-(acetylamino)-2-[2-[4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-,calcium salt (1:1), calcium 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
| Molecular Formula | C18H15CaN5O8S2 |
|---|---|
| Molecular Weight | 533.00 g/mol |
| LogP | 0.9474 |
| Topological Polar Surface Area | 200.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 532.9988 |
| Heavy Atoms | 34 |
| Complexity | 1423.5673 |
Chemical Identifiers
| CAS Number | 85605-16-9 |
|---|---|
| SMILES | CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)NC(=O)C)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Ca+2] |
Product Overview
EINECS 287-904-0 (CAS 85605-16-9), with molecular formula C18H15CaN5O8S2 and molecular weight 533.00 g/mol. IUPAC: calcium 5-acetamido-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.
Chemical Property Profile of EINECS 287-904-0
Property Insights of EINECS 287-904-0
The XLogP value of 0.9474 suggests moderate lipophilicity, balancing water solubility and membrane permeability for EINECS 287-904-0. The TPSA of 200.89 Ų indicates high polarity, suggesting EINECS 287-904-0 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, EINECS 287-904-0 has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of EINECS 287-904-0?
The CAS number of EINECS 287-904-0 is 85605-16-9.
What is the molecular formula of EINECS 287-904-0?
The molecular formula of EINECS 287-904-0 is C18H15CaN5O8S2.
What is the molecular weight of EINECS 287-904-0?
The molecular weight of EINECS 287-904-0 is 533.00 g/mol.
Where can I buy EINECS 287-904-0?
You can request a quote for EINECS 287-904-0 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 287-904-0?
Yes, KEHONG BIO provides custom synthesis services for EINECS 287-904-0 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.