(3S)-pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 70635
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: N1C[C@H](CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H]1CNCC1.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c7-5(8)4-1-2-6-3-4;/h4,6H,1-3H2,(H,7,8);1H/t4-;/m0./s1
• InChIKey: OYCLYMMIZJWYJG-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: (S)-Pyrrolidine-3-carboxylic acid hydrochloride; (3S)-pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 72580-54-2; 1124369-40-9
• MDL Number: MFCD09025426
• PubChem SID: 162036350
• PubChem CID: 43810915

CALCULATED PROPERTIES

• Acid pKa: 3.6427896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.884873
• LogD (pH = 7.4): -2.8800323
• Log P: -2.8800871
• Molar Refractivity: 28.3203 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%