2-(1-methylpyrrolidin-3-yl)acetic acid

• ChemBase ID: 50460
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CC(CC(=O)O)CC1)C
• Canonical SMILES: CN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C7H13NO2/c1-8-3-2-6(5-8)4-7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: GXZULSXLGWEQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (1-methylpyrrolidin-3-yl)acetic acid
• Synonyms: 2-(1-Methyl-3-pyrrolidinyl)acetic acid; (1-methyl-3-pyrrolidinyl)acetic acid; 2-(1-Methylpyrrolidin-3-yl)acetic acid

Database IDs

• CAS Number: 102014-77-7
• MDL Number: MFCD13563016
• PubChem SID: 162055223
• PubChem CID: 19362950

CALCULATED PROPERTIES

• Acid pKa: 4.3107057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.666835
• LogD (pH = 7.4): -2.6460855
• Log P: -2.645647
• Molar Refractivity: 38.2671 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%