Methyl tetrazole-1-carboxylate
Basic information
- CAS
59529-62-3- Standard SMILES
COC(=O)n1cnnn1- InChIKey
UHUZEQMTQQHYJL-UHFFFAOYSA-N- Molecular formula
- C3H4N4O2
- Average molar mass
- 128.09 g/mol
Names & identifiers
- Preferred name
- Methyl tetrazole-1-carboxylate
- IUPAC
- methyl tetrazole-1-carboxylate
- English name
- 1H-Tetrazole-1-carboxylic acid, methyl ester (9CI)
- Molecular formula
- C3H4N4O2
- Molecular weight
- 128.09
Names & synonyms
59529-62-3SCHEMBL274523861H-Tetrazole-1-carboxylic acid, methyl ester1H-Tetrazole-1-carboxylic acid, methyl ester (9CI)
Database identifiers
- CAS
59529-62-3
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Melting point
- 41 · 41-42 °C(Solv: hexane (110-54-3))
- Boiling point
- 232.2 · 232.2±23.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- -0.16 · -0.16±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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