1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 245793
• Molecular Formular: C7H13ClN2O3
• Molecular Mass: 208.64272
• Monoisotopic Mass: 208.06146997
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCN.Cl
• Canonical SMILES: NCCN1CC(CC1=O)C(=O)O.Cl
• InChI: InChI=1S/C7H12N2O3.ClH/c8-1-2-9-4-5(7(11)12)3-6(9)10;/h5H,1-4,8H2,(H,11,12);1H
• InChIKey: NAKPVWQCVCYTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD23144150
• PubChem SID: 164301703
• PubChem CID: 71757800

CALCULATED PROPERTIES

• Acid pKa: 4.018076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0480294
• LogD (pH = 7.4): -4.04357
• Log P: -4.039509
• Molar Refractivity: 41.1903 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -2.722

Product Information

• Purity: 95%