Basic information
- CAS
89022-11-7- Standard SMILES
COC(=O)c1ccccc1OC(=O)c1ccc(N=C(N)N)cc1- InChIKey
QFHVTOHRBHBYIA-UHFFFAOYSA-N- Molecular formula
- C16H15N3O4
- Average molar mass
- 313.31 g/mol
- Monoisotopic mass
- 313.10625597
Overview
potent inhibitor of the sperm enzyme acrosin
Names & identifiers
- Preferred name
- 2'-Carbomethoxyphenyl 4-guanidinobenzoate
- IUPAC
- methyl 2-[4-(diaminomethylideneamino)benzoyl]oxybenzoate
- English name
- 2'-carbomethoxyphenyl 4-guanidinobenzoate
- Molecular weight
- 0
Names & synonyms
2'-Carbomethoxyphenyl 4-guanidinobenzoate89022-11-7DTXSID50237485AB89C32L59BENZOIC ACID, 4-((AMINOIMINOMETHYL)AMINO)-, 2-(METHOXYCARBONYL)PHENYL ESTERMethyl 2-((4-((aminoiminomethyl)amino)benzoyl)oxy)benzoateMethyl 2-[[4-[(aminoiminomethyl)amino]benzoyl]oxy]benzoateMSGBRefChem:80215DTXCID50159976BRN 5609851methyl 2-[4-(diaminomethylideneamino)benzoyl]oxybenzoate
Show more names
Salicylic acid, methyl ester, ester with p-guanidinobenzoic acid4-((Aminoiminomethyl)amino)benzoic acid 2-(methoxycarbonyl)phenyl esterCHEMBL148957SCHEMBL7321809Methyl 2-({4-[(diaminomethylidene)amino]benzoyl}oxy)benzoateBenzoic acid, 2-[[4-[(aminoiminomethyl)amino]benzoyl]oxy]-, methyl ester
Database identifiers
- CAS
89022-11-7- PubChem CID
- 55906
- DTXSID
DTXSID50237485- ChEMBL
CHEMBL148957- UNII
- AB89C32L59
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 454
Physicochemical properties
- Boiling point
- 453.12 °C · 453.12°C (rough estimate)
- Density
- 1.2053 · 1.2053 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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