2-(pyrrolidin-2-yl)acetic acid hydrochloride

• ChemBase ID: 241518
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(C(=O)O)C1NCCC1.Cl
• Canonical SMILES: OC(=O)CC1CCCN1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,7H,1-4H2,(H,8,9);1H
• InChIKey: VQDACVOAOJQTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: pyrrolidin-2-ylacetic acid hydrochloride
• Synonyms: 2-(pyrrolidin-2-yl)acetic acid hydrochloride; DL-beta-Homoproline hydrochloride; Pyrrolidin-2-yl-acetic acid hydrochloride; DL-β-同脯氨酸盐酸盐

Database IDs

• CAS Number: 53912-85-9; 71985-79-0
• MDL Number: MFCD11506301
• PubChem SID: 164297428
• PubChem CID: 12514707

CALCULATED PROPERTIES

• Acid pKa: 3.8372939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4915314
• LogD (pH = 7.4): -2.483942
• Log P: -2.4840326
• Molar Refractivity: 32.6886 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174°C; 177 - 179°C
• Hydrophobicity(logP): -2.139

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 96%; 97%