3-[(E)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)diazen-1-yl]benzoic acid

• ChemBase ID: 250117
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1([nH]c(c(c1C)C(=O)C)C)/N=N/c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)/N=N/c1[nH]c(c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H15N3O3/c1-8-13(10(3)19)9(2)16-14(8)18-17-12-6-4-5-11(7-12)15(20)21/h4-7,16H,1-3H3,(H,20,21)/b18-17+
• InChIKey: ZOSPVPUJOQGNSM-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 3-[(E)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)diazen-1-yl]benzoic acid
• Synonyms: 3-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)diazenyl]benzoic acid

Database IDs

• MDL Number: MFCD07339283
• PubChem SID: 164306027
• PubChem CID: 16226713

CALCULATED PROPERTIES

• Acid pKa: 4.545129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4747965
• LogD (pH = 7.4): 0.7024896
• Log P: 3.4765277
• Molar Refractivity: 82.239 cm^3
• Polarizability: 28.901451 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.457

Product Information

• Purity: 95%