3-(pyrrolidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 14922
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: N1(CCC(=O)O)CCCC1.Cl
• Canonical SMILES: OC(=O)CCN1CCCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c9-7(10)3-6-8-4-1-2-5-8;/h1-6H2,(H,9,10);1H
• InChIKey: HFYVCFSDZYRPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-Pyrrolidin-1-yl-propionic acid hydrochloride; 3-(pyrrolidin-1-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 76234-38-3
• MDL Number: MFCD06801279
• PubChem SID: 160978229
• PubChem CID: 17750382

CALCULATED PROPERTIES

• Acid pKa: 3.8457837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.427168
• LogD (pH = 7.4): -2.420121
• Log P: -2.4198172
• Molar Refractivity: 38.3131 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -1.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl