(2S)-2,5-dihydro-1H-pyrrole-2-carboxylic acid hydrochloride

• ChemBase ID: 294360
• Molecular Formular: C5H8ClNO2
• Molecular Mass: 149.57552
• Monoisotopic Mass: 149.02435618
• SMILES: O=C([C@H]1NCC=C1)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NCC=C1.Cl
• InChI: InChI=1S/C5H7NO2.ClH/c7-5(8)4-2-1-3-6-4;/h1-2,4,6H,3H2,(H,7,8);1H/t4-;/m0./s1
• InChIKey: PBONQQTYSBKKTR-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-dihydro-1H-pyrrole-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S)-2,5-dihydro-1H-pyrrole-2-carboxylic acid hydrochloride
• Synonyms: (S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 201469-31-0
• MDL Number: MFCD00153487
• PubChem SID: 180679891
• PubChem CID: 57517870

CALCULATED PROPERTIES

• Acid pKa: 1.7623979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6187618
• LogD (pH = 7.4): -2.6189113
• Log P: -2.6187227
• Molar Refractivity: 28.8729 cm^3
• Polarizability: 11.044176 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%