(3-benzyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)acetic acid
Basic information
- CAS
872319-74-9- Standard SMILES
O=C(O)Cn1c(=O)ccn(Cc2ccccc2)c1=O- InChIKey
PQBLANAHRBTMJR-UHFFFAOYSA-N- Molecular formula
- C13H12N2O4
- Average molar mass
- 260.24 g/mol
- Monoisotopic mass
- 260.07970687
Names & identifiers
- Preferred name
- (3-benzyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)acetic acid
- IUPAC
- 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetic acid
- English name
- 1(2H)-Pyrimidineacetic acid, 3,6-dihydro-2,6-dioxo-3-(phenylmethyl)-
- Molecular formula
- C13H12N2O4
- Molecular weight
- 260.25
Names & synonyms
872319-74-92-(3-benzyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetic acid(3-benzyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)acetic acid2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetic acid2-(3-benzyl-2,6-dioxo-pyrimidin-1-yl)acetic AcidXJB31974AKOS004936172CS-0234570EN300-14349Z996004962-(3-benzyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)aceticacid1(2H)-Pyrimidineacetic acid, 3,6-dihydro-2,6-dioxo-3-(phenylmethyl)-
Database identifiers
- CAS
872319-74-9- PubChem CID
- 7130699
- EC Number
- 876-555-5
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Boiling point
- 470.5 · 470.5±55.0 °C(Predicted)
- Density
- 1.403 · 1.403±0.06 g/cm3(Predicted)
- pka
- 3.53 · 3.53±0.10(Predicted)
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