4-(2-oxopyrrolidin-1-yl)butanoic acid

• ChemBase ID: 14530
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CCC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C8H13NO3/c10-7-3-1-5-9(7)6-2-4-8(11)12/h1-6H2,(H,11,12)
• InChIKey: WRDMYTORSDPYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)butanoic acid
• Synonyms: 4-(2-oxopyrrolidin-1-yl)butanoic acid; 4-(2-Oxopyrrolidin-1-yl)butanoic acid; 4-(2-Oxo-pyrrolidin-1-yl)-butyric acid

Database IDs

• CAS Number: 6739-80-6
• MDL Number: MFCD05237227
• PubChem SID: 160977837
• PubChem CID: 3146689

CALCULATED PROPERTIES

• Acid pKa: 4.475582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.41457
• LogD (pH = 7.4): -3.1808991
• Log P: -0.352276
• Molar Refractivity: 42.6936 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H13NO3

DETAILS

Sigma Aldrich - CBR00225

Other Notes
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Legal Information
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