2-(pyrrolidin-1-yl)acetic acid

• ChemBase ID: 24647
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: N1(CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CN1CCCC1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-7-3-1-2-4-7/h1-5H2,(H,8,9)
• InChIKey: IPXNXMNCBXHYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: pyrrolidin-1-ylacetic acid
• Synonyms: 1-pyrrolidinylacetic acid; Pyrrolidin-1-ylacetic acid; 2-(pyrrolidin-1-yl)acetic acid

Database IDs

• CAS Number: 37386-15-5
• MDL Number: MFCD04114075
• PubChem SID: 160987954
• PubChem CID: 414564

CALCULATED PROPERTIES

• Acid pKa: 1.7844414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6566224
• LogD (pH = 7.4): -2.6569748
• Log P: -2.6565864
• Molar Refractivity: 33.6137 cm^3
• Polarizability: 13.120767 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