3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 14118
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: n1(c(ccc1C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)ccc1C
• InChI: InChI=1S/C9H13NO2/c1-7-3-4-8(2)10(7)6-5-9(11)12/h3-4H,5-6H2,1-2H3,(H,11,12)
• InChIKey: LDSCRIAAKASRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)propanoic acid
• Synonyms: 3-(2,5-Dimethyl-1H-pyrrol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD02223275
• PubChem SID: 160977425
• PubChem CID: 774196

CALCULATED PROPERTIES

• Acid pKa: 4.946376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7307203
• LogD (pH = 7.4): -1.0292053
• Log P: 1.3909247
• Molar Refractivity: 46.7969 cm^3
• Polarizability: 17.607395 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%