1-(4-amino-2-methylphenyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 267466
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(C(=O)O)ccc1)c1c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)n1cccc1C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-7-9(13)4-5-10(8)14-6-2-3-11(14)12(15)16/h2-7H,13H2,1H3,(H,15,16)
• InChIKey: WMBYLHXGULTRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-methylphenyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-2-methylphenyl)pyrrole-2-carboxylic acid
• Synonyms: 1-(4-amino-2-methylphenyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD16547574
• PubChem SID: 164323376
• PubChem CID: 47003030

CALCULATED PROPERTIES

• Acid pKa: 3.1473088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6917985
• LogD (pH = 7.4): -1.8901755
• Log P: -0.52743596
• Molar Refractivity: 72.6857 cm^3
• Polarizability: 23.532219 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%