Basic information
- CAS
789-43-5- Standard SMILES
Nc1nc(-c2ccccc2)c(CCC(=O)O)c(=O)[nH]1- InChIKey
OIKQNLDEDGIOLX-UHFFFAOYSA-N- Molecular formula
- C13H13N3O3
- Average molar mass
- 259.26 g/mol
- Monoisotopic mass
- 259.09569129
Names & identifiers
- Preferred name
- 3-(2-Amino-4-oxo-6-phenyl-1,4-dihydropyrimidin-5-yl)propanoic acid
- IUPAC
- 3-(2-amino-6-oxo-4-phenyl-1H-pyrimidin-5-yl)propanoic acid
- English name
- 3-(2-amino-4-oxo-6-phenyl-1H-pyrimidin-5-yl)propanoic acid
- Molecular formula
- C13H13N3O3
- Molecular weight
- 259.26
Names & synonyms
789-43-53-(2-Amino-6-oxo-4-phenyl-1,6-dihydropyrimidin-5-yl)propanoic acid3-(2-amino-4-oxo-6-phenyl-1,4-dihydropyrimidin-5-yl)propanoic acidNSC81468DTXSID802923055-Pyrimidinepropanoicacid, 2-amino-1,6-dihydro-6-oxo-4-phenyl-NSC-81468DS-0155503-(2-amino-4-oxo-6-phenyl-1H-pyrimidin-5-yl)propanoic acid5-Pyrimidinepropanoic acid, 2-amino-1,6-dihydro-6-oxo-4-phenyl-
Database identifiers
- CAS
789-43-5- PubChem CID
- 135415744
- DTXSID
DTXSID80292305
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 448
Physicochemical properties
- Melting point
- 259 · 259-261 °C
- Boiling point
- 513.7 · 513.7±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 4.46 · 4.46±0.10(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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