1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid hydrochloride

• ChemBase ID: 235824
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C1(=CCN(C1)Cc1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1=CCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H13NO2.ClH/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10;/h1-6H,7-9H2,(H,14,15);1H
• InChIKey: MOBCDTGFHYFJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzyl-2,5-dihydropyrrole-3-carboxylic acid hydrochloride
• Synonyms: 1-benzyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22196460
• PubChem SID: 164291734
• PubChem CID: 71755586

CALCULATED PROPERTIES

• Acid pKa: 3.676125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0238503
• LogD (pH = 7.4): -1.0301073
• Log P: -1.0205058
• Molar Refractivity: 58.9495 cm^3
• Polarizability: 22.439377 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): -0.575

Product Information

• Purity: 95%