sodium (2E)-3-(1H-indol-3-yl)prop-2-enoate

• ChemBase ID: 302533
• Molecular Formular: C11H8NNaO2
• Molecular Mass: 209.17649
• Monoisotopic Mass: 209.04527278
• SMILES: c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)/C=C/c1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C11H9NO2.Na/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;/h1-7,12H,(H,13,14);/q;+1/p-1/b6-5+
• InChIKey: RVUGOFHDOUJAQL-IPZCTEOASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2E)-3-(1H-indol-3-yl)prop-2-enoate
• IUPAC Traditional name: sodium (2E)-3-(1H-indol-3-yl)prop-2-enoate
• Synonyms: trans-Indole-3-acrylic acid sodium salt; Sodium trans-indole-3-acrylate; 反式吲哚-3-丙烯酸钠

Database IDs

• CAS Number: 13615-46-8
• MDL Number: MFCD02094005

CALCULATED PROPERTIES

• Acid pKa: 4.650101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3284619
• LogD (pH = 7.4): -0.44907793
• Log P: 2.2348483
• Molar Refractivity: 64.9835 cm^3
• Polarizability: 21.3021 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%