Basic information
- CAS
158590-73-9- Standard SMILES
NC(=O)c1c(CO)no[n+]1[O-]- InChIKey
IPHRXVUYWVWSTP-UHFFFAOYSA-N- Molecular formula
- C4H5N3O4
- Average molar mass
- 159.1 g/mol
- Monoisotopic mass
- 159.02800565
Names & identifiers
- Preferred name
- Cas 1609
- IUPAC
- 4-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
- English name
- 1,2,5-Oxadiazole-3-carboxamide, 4-(hydroxymethyl)-, 2-oxide (9CI)
- Molecular formula
- C4H5N3O4
- Molecular weight
- 159.1
Names & synonyms
158590-73-9CAS-1609RefChem:918105Cas 16091,2,5-Oxadiazole-3-carboxamide, 4-(hydroxymethyl)-, 2-oxide (9CI)CHEMBL2061004-(hydroxymethyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide4-hydroxymethyl-3-furoxancarboxamideSCHEMBL429693BDBM501866134-hydroxymethyl-2-oxy-furazan-3-carboxylic acid amide1,2,5-Oxadiazole-3-carboxamide, 4-(hydroxymethyl)-, 2-oxide
Database identifiers
- CAS
158590-73-9- PubChem CID
- 10103414
- ChEMBL
CHEMBL206100- Nikkaji
- J660.111A
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Boiling point
- 463.7 · 463.7±55.0 °C(Predicted)
- Density
- 2.01 · 2.01±0.1 g/cm3(Predicted)
- pka
- 11.71 · 11.71±0.10(Predicted)
Chemistry & industry
Suppliers1 total
上海伯韵医药科技有限公司13817873692 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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