Basic information
- CAS
487-65-0- Standard SMILES
CC1=C(CCC(=O)O)C(=O)NC1=O- InChIKey
ZAFOEDODWZIXMO-UHFFFAOYSA-N- Molecular formula
- C8H9NO4
- Average molar mass
- 183.16 g/mol
- Monoisotopic mass
- 183.05315777
Overview
product of oxidative degradation of hemoglobin; structure in first source
Names & identifiers
- Preferred name
- Hematinic acid
- IUPAC
- 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoic acid
- English name
- hematinic acid
- Molecular formula
- C8H9NO4
- Molecular weight
- 183.16
Names & synonyms
Hematinic acid487-65-09R39KK1D4Y1H-Pyrrole-3-propanoic acid, 2,5-dihydro-4-methyl-2,5-dioxo-2,5-Dihydro-4-methyl-2,5-dioxo-1H-pyrrole-3-propanoic acidDTXSID30197593RefChem:145531DTXCID901200843-(4-methyl-2,5-dioxopyrrol-3-yl)propanoic acidUNII-9R39KK1D4YBILIVERDIC ACIDSCHEMBL547616
Show more names
2,5-Dioxo-4-methyl-3-pyrroline-3-propionic acid2,5-Dihydro-2,5-dioxo-4-methyl-1H-pyrrole-3-propanoic acid
3-(4-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acidQ272729254-methyl-2,5-dioxo-2,5-dihydropyrrole-3-propionic acid3-PYRROLINE-3-PROPIONIC ACID, 4-METHYL-2,5-DIOXO-
Database identifiers
- CAS
487-65-0- PubChem CID
- 68098
- DTXSID
DTXSID30197593- UNII
- 9R39KK1D4Y
- Nikkaji
- J6.173E
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 83.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Boiling point
- 316.82 °C · 316.82°C (rough estimate)
- Density
- 1.3719 · 1.3719 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- Water Solubility
- 39 g/L · 39g/L(20 ºC)
- FDA UNII
- 9 R39KK1D4Y · 9R39KK1D4Y
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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