2-[(2S)-pyrrolidin-2-yl]acetic acid hydrochloride

• ChemBase ID: 158233
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1C[C@H](NC1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)C[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,7H,1-4H2,(H,8,9);1H/t5-;/m0./s1
• InChIKey: VQDACVOAOJQTPR-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-pyrrolidin-2-yl]acetic acid hydrochloride
• IUPAC Traditional name: (2S)-pyrrolidin-2-ylacetic acid hydrochloride
• Synonyms: (S)-2-(2-Pyrrolidinyl)acetic acid hydrochloride; ′L-β-Homoproline′ hydrochloride

Database IDs

• CAS Number: 53912-85-9
• MDL Number: MFCD07363484
• Beilstein Number: 471672
• PubChem SID: 162252369; 24845587
• PubChem CID: 2761540

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C6H11NO2 · HCl

DETAILS

Sigma Aldrich - 03768

Application
L-β-homoproline is a non-coded α-imino acid used in organic peptide synthesis.
Biochem/physiol Actions
L-β-Homoproline is a β amino acid useful in peptide and protein conformation studies.