4-oxo-4-(pyrrolidin-1-yl)butanoic acid

• ChemBase ID: 21561
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CCC(=O)O)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCC(=O)O
• InChI: InChI=1S/C8H13NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h1-6H2,(H,11,12)
• InChIKey: ADSJBLXBDQWPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(pyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(pyrrolidin-1-yl)butanoic acid
• Synonyms: 4-Oxo-4-(1-pyrrolidinyl)butanoic acid; 4-Oxo-4-pyrrolidin-1-ylbutanoic acid

Database IDs

• CAS Number: 69338-35-8
• MDL Number: MFCD00030529
• PubChem SID: 160984868
• PubChem CID: 853808

CALCULATED PROPERTIES

• Acid pKa: 4.4695253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4200867
• LogD (pH = 7.4): -3.1857362
• Log P: -0.352276
• Molar Refractivity: 42.6936 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.173

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%