2,3-dihydroxybutanedioic acid; 2-methyl-4,5-dihydro-1H-imidazole

• ChemBase ID: 107119
• Molecular Formular: C8H14N2O6
• Molecular Mass: 234.20656
• Monoisotopic Mass: 234.08518618
• SMILES: CC1=NCCN1.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CC1=NCCN1
• InChI: InChI=1S/C4H8N2.C4H6O6/c1-4-5-2-3-6-4;5-1(3(7)8)2(6)4(9)10/h2-3H2,1H3,(H,5,6);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: MLTUPVBYXCWMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; 2-methyl-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: (.+-.)-tartaric acid; 2-methyl-2-imidazoline
• Synonyms: LYSIDINE BITARTRATE

Database IDs

• CAS Number: 74347-31-2
• PubChem SID: 162094589
• PubChem CID: 44135617

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 26.2134 cm^3
• Polarizability: 10.871467 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202641

MP Biomedicals Rare Chemical collection