3-(pyrrolidin-3-yl)propanoic acid hydrochloride

• ChemBase ID: 241067
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(CCC1CNCC1)O.Cl
• Canonical SMILES: OC(=O)CCC1CNCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)2-1-6-3-4-8-5-6;/h6,8H,1-5H2,(H,9,10);1H
• InChIKey: KDWCUQPTXCOVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-3-yl)propanoic acid hydrochloride
• Synonyms: 3-(pyrrolidin-3-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 85310-58-3
• MDL Number: MFCD11109561
• PubChem SID: 164296977
• PubChem CID: 12825649

CALCULATED PROPERTIES

• Acid pKa: 4.5344105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3614206
• LogD (pH = 7.4): -2.3252132
• Log P: -2.3249555
• Molar Refractivity: 37.5734 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.263

Product Information

• Purity: 95%; 97%