Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)
TL;DR: Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) (CAS 111941-80-1) is a chemical compound with molecular formula C14H16N3O6P and molecular weight 353.07767 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
phenyl 4-(diaminomethylideneamino)benzoate;phosphoric acid
Also Known As: Phenyl 4-((aminoiminomethyl)amino)benzoate phosphate (1:1), Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1), phenyl 4-(diaminomethylideneamino)benzoate; phosphoric acid, Phosphoric acid--phenyl 4-[(diaminomethylidene)amino]benzoate (1/1)
Technical Specifications
| Molecular Formula | C14H16N3O6P |
| Molecular Weight | 353.07767 g/mol |
| XLogP | 0.8821 |
| Topological Polar Surface Area (TPSA) | 168.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 353.07767 Da |
| Heavy Atoms | 24 |
| Complexity | 375.0 |
| SMILES | C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.OP(=O)(O)O |
| InChIKey | GSPSGKATNZWKDP-UHFFFAOYSA-N |
Chemical Property Profile of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)
Property Insights of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)
The XLogP value of 0.8821 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1). The TPSA of 168.0 Ų indicates high polarity, suggesting Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) has 5 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)?
The CAS number of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) is 111941-80-1.
What is the molecular formula of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)?
The molecular formula of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) is C14H16N3O6P.
What is the molecular weight of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)?
The molecular weight of Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) is 353.07767 g/mol.
Where can I buy Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)?
You can request a quote for Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)?
Yes, CoreyChem provides custom synthesis services for Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.