2-(1-methylpyrrolidin-3-yl)acetic acid hydrochloride

• ChemBase ID: 292722
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: Cl.CN1CCC(CC(=O)O)C1
• Canonical SMILES: CN1CCC(C1)CC(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-8-3-2-6(5-8)4-7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: YOLSRRMDMDHMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: (1-methylpyrrolidin-3-yl)acetic acid hydrochloride
• Synonyms: 2-(1-Methylpyrrolidin-3-yl)acetic acid hydrochloride

Database IDs

• CAS Number: 1071634-26-8
• PubChem SID: 180678253
• PubChem CID: 70700989

CALCULATED PROPERTIES

• Acid pKa: 4.3107057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.666835
• LogD (pH = 7.4): -2.6460855
• Log P: -2.645647
• Molar Refractivity: 38.2671 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%