2-propylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 55849
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: N1C(CCC1)(CCC)C(=O)O.Cl
• Canonical SMILES: CCCC1(CCCN1)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-4-8(7(10)11)5-3-6-9-8;/h9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: VDWRJHSEZZBLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-propylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 2-Propylproline hydrochloride

Database IDs

• CAS Number: 637020-45-2
• MDL Number: MFCD19103484
• PubChem SID: 162060612
• PubChem CID: 53433726

CALCULATED PROPERTIES

• Acid pKa: 2.19603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1689395
• LogD (pH = 7.4): -1.1687895
• Log P: -1.1687765
• Molar Refractivity: 41.9026 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false