(2S)-pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 157789
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c7-5(8)4-2-1-3-6-4;/h4,6H,1-3H2,(H,7,8);1H/t4-;/m0./s1
• InChIKey: UAGFTQCWTTYZKO-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: L-proline hydrochloride
• Synonyms: L-Proline hydrochloride solution; L-脯氨酸盐酸盐 溶液

Database IDs

• CAS Number: 7776-34-3
• MDL Number: MFCD03791121
• Beilstein Number: 5880542
• PubChem SID: 162251926; 24889982
• PubChem CID: 10285808

CALCULATED PROPERTIES

• Acid pKa: 1.9406707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5687168
• LogD (pH = 7.4): -2.5686643
• Log P: -2.5686383
• Molar Refractivity: 28.0643 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mM amino acid in 0.1 M HCl
• Grade: analytical standard
• Empirical Formula (Hill Notation): C5H9NO2 · HCl