3-methyl-3-(1H-pyrrol-1-yl)butanoic acid

• ChemBase ID: 12338
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(=O)(CC(n1cccc1)(C)C)O
• Canonical SMILES: OC(=O)CC(n1cccc1)(C)C
• InChI: InChI=1S/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)
• InChIKey: FVUKITSPMXBMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(1H-pyrrol-1-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-3-(pyrrol-1-yl)butanoic acid
• Synonyms: 3-Methyl-3-(1H-pyrrol-1-yl)butanoic acid

Database IDs

• CAS Number: 395090-68-3
• MDL Number: MFCD00232890
• PubChem SID: 160975645
• PubChem CID: 2761125

CALCULATED PROPERTIES

• Acid pKa: 4.872014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96966505
• LogD (pH = 7.4): -0.7990599
• Log P: 1.6889538
• Molar Refractivity: 45.5545 cm^3
• Polarizability: 17.759653 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false