2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]formamido}acetic acid

• ChemBase ID: 241081
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1(c(ccc1C)C)c1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1c(C)ccc1C)NCC(=O)O
• InChI: InChI=1S/C15H16N2O3/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-13)15(20)16-9-14(18)19/h3-8H,9H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: RZJNLLRJLBSDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(2,5-dimethylpyrrol-1-yl)phenyl]formamido}acetic acid
• Synonyms: {[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06368072
• PubChem SID: 164296991
• PubChem CID: 2443010

CALCULATED PROPERTIES

• Acid pKa: 3.7528918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7195932
• LogD (pH = 7.4): -2.332596
• Log P: 1.0302
• Molar Refractivity: 86.1695 cm^3
• Polarizability: 28.864777 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%