Basic information
- CAS
21658-26-4- Standard SMILES
NC(N)=Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
CFOQGBUQTOGYKI-UHFFFAOYSA-N- Molecular formula
- C14H12N4O4
- Average molar mass
- 300.27 g/mol
- Monoisotopic mass
- 300.08585488
Overview
kallikrein substrate; acrosin antagonist in sperm; serine esterase inhibitor; RN given refers to parent cpd; structure
Names & identifiers
- Preferred name
- 4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate
- IUPAC
- (4-nitrophenyl) 4-(diaminomethylideneamino)benzoate
- English name
- 4-nitrophenyl 4'-guanidinobenzoate
- Molecular formula
- C14H12N4O4
- Molecular weight
- 300.27
Names & synonyms
21658-26-44-Nitrophenyl 4'-guanidinobenzoateXT3X7GT7P2DTXSID90176041Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-nitrophenyl esterBenzoic acid, 4-[(aminoiminomethyl)amino]-, 4-nitrophenyl ester4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate4-Nitrophenyl 4-[(aminoiminomethyl)amino]benzoateRefChem:912723DTXCID2098532p-nitrophenyl p'-guanidinobenzoate4-nitrophenyl p'-guanidinobenzoate
Show more names
134669p-Nitrophenyl=4-guanidinobenzoate4-Guanidinobenzoic acid 4-nitrophenyl
para-nitrophenyl p'-guanidinobenzoate4-Nitrophenyl 4-guanidinobenzoate(4-nitrophenyl) 4-(diaminomethylideneamino)benzoateCHEMBL550687p-Nitrophenyl-p'-guanidinobenzoateNPGB (hydrochloride)Nitrophenyl p-guanidinobenzoatep-Nitroohenyl-p-guanidinobenzoate
Database identifiers
- CAS
21658-26-4
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 429
Experimental & physicochemical properties
LogP1.27
Physicochemical properties
- Melting point
- 228 · 228-231 °C
- Boiling point
- 441.51 °C · 441.51°C (rough estimate)
- Density
- 1.2805 · 1.2805 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- 10.07 · 10.07±0.10(Predicted)
- Toxicity
- 100 mg/plate · mmo-sat 100 mg/plate MUREAV 67,81,79
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mmo-sat 100 mg/plate MUREAV 67,81,79
Chemistry & industry
Suppliers1 total
无锡捷化医药科技有限公司0510-83588313-811 18800520310 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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