2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 262927
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: n1(c(ccc1C)C)C(C(=O)O)C
• Canonical SMILES: CC(n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C9H13NO2/c1-6-4-5-7(2)10(6)8(3)9(11)12/h4-5,8H,1-3H3,(H,11,12)
• InChIKey: KMPVHPUUCYAQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)propanoic acid
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD02302091
• PubChem SID: 164318837
• PubChem CID: 4713462

CALCULATED PROPERTIES

• Acid pKa: 4.6281743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7970652
• LogD (pH = 7.4): -0.9799467
• Log P: 1.7226762
• Molar Refractivity: 46.5914 cm^3
• Polarizability: 17.606506 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%