2-(pyrrolidin-1-yl)acetic acid hydrochloride

• ChemBase ID: 61623
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1CCN(C1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1CCCC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c8-6(9)5-7-3-1-2-4-7;/h1-5H2,(H,8,9);1H
• InChIKey: HIGULTVOVROJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: pyrrolidin-1-ylacetic acid hydrochloride
• Synonyms: Pyrrolidin-1-ylacetic acid hydrochloride

Database IDs

• CAS Number: 37386-15-5; 6628-74-6
• MDL Number: MFCD06801274
• PubChem SID: 162027364
• PubChem CID: 13022016

CALCULATED PROPERTIES

• Acid pKa: 1.7844414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6566224
• LogD (pH = 7.4): -2.6569748
• Log P: -2.6565864
• Molar Refractivity: 33.6137 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.854

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%