2-methylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 241800
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=O)(C1(NCCC1)C)O.Cl
• Canonical SMILES: OC(=O)C1(C)CCCN1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-6(5(8)9)3-2-4-7-6;/h7H,2-4H2,1H3,(H,8,9);1H
• InChIKey: YWPABDPNGQMUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 2-methylpyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22565928
• PubChem SID: 164297710
• PubChem CID: 53433724

CALCULATED PROPERTIES

• Acid pKa: 2.0238135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1359725
• LogD (pH = 7.4): -2.1358905
• Log P: -2.1358702
• Molar Refractivity: 32.7776 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%