Basic information
- CAS
117305-84-7- Standard SMILES
CC1=NCCC(C(=O)O)N1- InChIKey
WQXNXVUDBPYKBA-UHFFFAOYSA-N- Molecular formula
- C6H10N2O2
- Average molar mass
- 142.16 g/mol
- Monoisotopic mass
- 142.07422757
Overview
2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
Names & identifiers
- Preferred name
- 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine
- IUPAC
- 2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
- English name
- 2-methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine
- Molecular formula
- C6H10N2O2
- Molecular weight
- 142.16
Names & synonyms
117305-84-72-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidineThp(B)2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acidRefChem:881282-Methyl-1,4,5,6,-tetrahydro-pyrimidine-4-carboxylic acidSCHEMBL844981SCHEMBL1986405CHEBI:181182
Show more names
4-Pyrimidinecarboxylic acid, 3,4,5,6-tetrahydro-2-methyl-
s5591AKOS006229455AKOS030551173SB55529NS000057884-Pyrimidinecarboxylic acid,4,5,6-tetrahydro-2-methyl-, (+)-
Database identifiers
- CAS
117305-84-7、96702-03-3- PubChem CID
- 690
- ChEBI
CHEBI:181182
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Boiling point
- 381.5 · 381.5±35.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.20(Predicted)
Chemistry & industry
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >25
Additional notes
DefinitionChEBI: 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine is an organooxygen compound and an organonitrogen compound. It is functionally related to an alpha-amino acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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