4-(pyrrolidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 15583
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CCN(C1)CCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCN1CCCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c10-8(11)4-3-7-9-5-1-2-6-9;/h1-7H2,(H,10,11);1H
• InChIKey: ZEWPJQOFVHRHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)butanoic acid hydrochloride
• Synonyms: Pyrrolidin-1-ylbutanoic acid hydrochloride; 4-(pyrrolidin-1-yl)butanoic acid hydrochloride

Database IDs

• CAS Number: 49637-21-0
• MDL Number: MFCD06801275
• PubChem SID: 160978890
• PubChem CID: 14855682

CALCULATED PROPERTIES

• Acid pKa: 4.3853087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1569896
• LogD (pH = 7.4): -2.1315641
• Log P: -2.1316352
• Molar Refractivity: 43.0681 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -1.316

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%