(2E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 246105
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCCO2)cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C16H16N2O4/c1-18-10-12(4-6-15(19)20)16(17-18)11-3-5-13-14(9-11)22-8-2-7-21-13/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)/b6-4+
• InChIKey: YGVASPAFJZHJTM-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD06660790
• PubChem SID: 164302015
• PubChem CID: 6235460

CALCULATED PROPERTIES

• Acid pKa: 3.6811163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34600756
• LogD (pH = 7.4): -1.1456796
• Log P: 2.0610998
• Molar Refractivity: 92.5503 cm^3
• Polarizability: 31.861399 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%