4,5-Pyrimidinedicarboxylic acid
Basic information
- CAS
54001-63-7- Standard SMILES
O=C(O)c1cncnc1C(=O)O- InChIKey
HZMKWGOYWYBPRV-UHFFFAOYSA-N- Molecular formula
- C6H4N2O4
- Average molar mass
- 168.11 g/mol
- Monoisotopic mass
- 168.01710661
Names & identifiers
- Preferred name
- 4,5-Pyrimidinedicarboxylic acid
- IUPAC
- pyrimidine-4,5-dicarboxylic acid
- English name
- 4,5-Pyrimidinedicarboxylic acid (9CI)
- Molecular formula
- C6H4N2O4
- Molecular weight
- 168.11
Names & synonyms
4,5-Pyrimidinedicarboxylic acid54001-63-7pyrimidine-4,5-dicarboxylic acidMFCD09910386NSC611396SCHEMBL689604,5-PyrimidinedicarboxylicacidDTXSID70326724AKOS006311200NSC-611396SB56782H54358
Show more names
NSC 6113964,5-Dicarboxypyrimidine4,5-Pyrimidinedicarboxylic acid (9CI)
P67452
Database identifiers
- CAS
54001-63-7- PubChem CID
- 356241
- DTXSID
DTXSID70326724- Nikkaji
- J293.840E
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Boiling point
- 454.8 · 454.8±30.0 °C(Predicted)
- Density
- 1.665 · 1.665±0.06 g/cm3(Predicted)
- pka
- 1.79 · 1.79±0.10(Predicted)
Related reactions
1 records
Compound notes
Loading…