3-methylpyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 237262
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1(C(=O)O)(CNCC1)C.Cl
• Canonical SMILES: OC(=O)C1(C)CNCC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-6(5(8)9)2-3-7-4-6;/h7H,2-4H2,1H3,(H,8,9);1H
• InChIKey: IYAXHUVEAMLCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-methylpyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 3-methylpyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22369922
• PubChem SID: 164293172
• PubChem CID: 67043450

CALCULATED PROPERTIES

• Acid pKa: 3.7154083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3297567
• LogD (pH = 7.4): -2.3240135
• Log P: -2.3241024
• Molar Refractivity: 32.8213 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: 147 - 149°C
• Hydrophobicity(logP): -2.239

Product Information

• Purity: 95%