(2S,4R)-4-methylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 66052
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: N1[C@H](C(=O)O)C[C@H](C1)C.Cl
• Canonical SMILES: C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-4-2-5(6(8)9)7-3-4;/h4-5,7H,2-3H2,1H3,(H,8,9);1H/t4-,5+;/m1./s1
• InChIKey: VLDINRBTKBFNDD-JBUOLDKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-methylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-methylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: (2S,4R)-4-Methylpyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22126139
• PubChem SID: 162031791
• PubChem CID: 66545227

CALCULATED PROPERTIES

• Acid pKa: 2.0627856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2037764
• LogD (pH = 7.4): -2.2036808
• Log P: -2.2036622
• Molar Refractivity: 32.5359 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%