2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid
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Basic information
- CAS
51591-75-4- Standard SMILES
O=C(O)C1C(C(=O)O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1- InChIKey
QSMUFXXTSUEZJA-UHFFFAOYSA-N- Molecular formula
- C19H18N2O5
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.12157168
Names & identifiers
- Preferred name
- 2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid
- IUPAC
- 1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid
- English name
- 1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid
- Molecular formula
- C19H18N2O5
- Molecular weight
- 354.36
Names & synonyms
59564-78-21,3-Dibenzyl-2-oxoimidazolidine-4,5-dicarboxylic acidDTXSID70965915RefChem:1064033DTXCID508828732-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid261-806-81,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acidCyclic acidMFCD06798134cis-1,3-Dibenzyl-2-oxo-4,5-imidazolidinedicarboxylic Acid1,3-dibenzyl-2-imidazolidone-4,5-dicarboxylic acid
Show more names
cycle acidVitamin H intermediates Cyclic acid1,3-bis(2-furanyl)propane-1,3-dione1,3-BISBENZYL-2-OXOIMIDAZOLIDINE-4,5-DI&1,3-Dibenzyl-2-oxoimidazolidin-4,5-dicarbonsure,3-Bisbenzyl-2-oxoiMidazolidine-4,5-dicarboxylic acid
QSMUFXXTSUEZJA-UHFFFAOYSA-NEINECS 261-806-81,3-Bisbenzyl-2-oxoi4,5-Imidazolidinedicarboxylic acid, 2-oxo-1,3-bis(phenylmethyl)-SCHEMBL3512711,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylicacid1,3-Dibenzyl-2-imidax zolidone-cis-4,5-dicarboxylic1,3-DIBENZYL IMIDAZOLIDINONE-4,5-DICARBOXYLIC ACID
Database identifiers
- CAS
51591-75-4、59564-78-2- PubChem CID
- 101078
- DTXSID
DTXSID70965915- EC Number
- 261-806-8
- Nikkaji
- J57.994G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- Melting point
- 170 · 170-174 °C(lit.)
- Boiling point
- 654.2 · 654.2±55.0 °C(Predicted)
- Density
- 1.426 · 1.426±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.74 · 3.74±0.40(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C19H18N2O5/c22-17(23)15-16(18(24)25)21(12-14-9-5-2-6-10-14)19(26)20(15)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,22,23)(H,24,25)
- InChIKey
- QSMUFXXTSUEZJA-UHFFFAOYSA-N
- SMILES
- C1(=O)N(CC2=CC=CC=C2)C(C(O)=O)C(C(O)=O)N1CC1=CC=CC=C1
- CAS DataBase Reference
- 59564 · 59564-78-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses1,3-Bisbenzyl-2-oxoimidazolidine-4,5-dicarboxylic acid is used as an intermediate for the drug biotin (vitamin H) and has been mass-produced. The product quality and process have been recognized by many domestic manufacturers.
Upstream & downstream products
Downstream products
Related reactions
0 records
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Compound notes
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