(3R,4R)-pyrrolidine-3,4-dicarboxylic acid hydrochloride

• ChemBase ID: 247077
• Molecular Formular: C6H10ClNO4
• Molecular Mass: 195.6009
• Monoisotopic Mass: 195.02983549
• SMILES: [C@H]1([C@@H](C(=O)O)CNC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1C(=O)O.Cl
• InChI: InChI=1S/C6H9NO4.ClH/c8-5(9)3-1-7-2-4(3)6(10)11;/h3-4,7H,1-2H2,(H,8,9)(H,10,11);1H/t3-,4-;/m0./s1
• InChIKey: OFHYMQZHRBRGDB-MMALYQPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-pyrrolidine-3,4-dicarboxylic acid hydrochloride
• IUPAC Traditional name: (3R,4R)-pyrrolidine-3,4-dicarboxylic acid hydrochloride
• Synonyms: trans-pyrrolidine-3,4-dicarboxylic acid hydrochloride

Database IDs

• PubChem SID: 164302987
• PubChem CID: 71758139

CALCULATED PROPERTIES

• Acid pKa: 2.7560496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2576823
• LogD (pH = 7.4): -6.0303745
• Log P: -3.5784519
• Molar Refractivity: 34.4062 cm^3
• Polarizability: 13.802411 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -3.065

Product Information

• Purity: 95%