1-methylpyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 67791
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: N1(CC(CC1)C(=O)O)C.Cl
• Canonical SMILES: CN1CCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-7-3-2-5(4-7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H
• InChIKey: JFWLEGORBDKYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methylpyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Methylpyrrolidine-3-carboxylic acid hydrochloride; 1-methyl-3-pyrrolidinecarboxylic acid hydrochloride; 3-Carboxy-1-methylpyrrolidine hydrochloride; 1-METHYL-PYRROLIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 50585-87-0; 412281-11-9; 25712-60-1
• MDL Number: MFCD06738921
• PubChem SID: 162033526
• PubChem CID: 42958928

CALCULATED PROPERTIES

• Acid pKa: 3.6721067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7607021
• LogD (pH = 7.4): -2.7568655
• Log P: -2.7561076
• Molar Refractivity: 33.615 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -2.213

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%