(2E)-3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

• ChemBase ID: 249341
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)C1CC1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)C1CC1)C
• InChI: InChI=1S/C12H15NO2/c1-8-7-10(3-6-12(14)15)9(2)13(8)11-4-5-11/h3,6-7,11H,4-5H2,1-2H3,(H,14,15)/b6-3+
• InChIKey: DQINJRIDMZJWTI-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
• Synonyms: 3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD06685138
• PubChem SID: 164305251
• PubChem CID: 6235481

CALCULATED PROPERTIES

• Acid pKa: 4.728551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4657314
• LogD (pH = 7.4): -0.3116422
• Log P: 2.3043337
• Molar Refractivity: 60.226 cm^3
• Polarizability: 22.143633 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%