3-methyl-2-(1H-pyrrol-1-yl)butanoic acid

• ChemBase ID: 21839
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: n1(C(C(=O)O)C(C)C)cccc1
• Canonical SMILES: CC(C(n1cccc1)C(=O)O)C
• InChI: InChI=1S/C9H13NO2/c1-7(2)8(9(11)12)10-5-3-4-6-10/h3-8H,1-2H3,(H,11,12)
• InChIKey: HAWLRFHCZBAAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1H-pyrrol-1-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(pyrrol-1-yl)butanoic acid
• Synonyms: 3-Methyl-2-pyrrol-1-yl-butyric acid; 3-Methyl-2-(1H-pyrrol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD08083040
• PubChem SID: 160985146
• PubChem CID: 14555443

CALCULATED PROPERTIES

• Acid pKa: 4.5605984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2254971
• LogD (pH = 7.4): -0.5483031
• Log P: 2.2110488
• Molar Refractivity: 45.2876 cm^3
• Polarizability: 17.759123 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%