sodium 2-(2,3-dihydro-1H-indol-1-yl)propanoate

• ChemBase ID: 242213
• Molecular Formular: C11H12NNaO2
• Molecular Mass: 213.20825
• Monoisotopic Mass: 213.07657291
• SMILES: N1(c2c(CC1)cccc2)C(C(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)C(N1CCc2c1cccc2)C.[Na+]
• InChI: InChI=1S/C11H13NO2.Na/c1-8(11(13)14)12-7-6-9-4-2-3-5-10(9)12;/h2-5,8H,6-7H2,1H3,(H,13,14);/q;+1/p-1
• InChIKey: IDXZMPROABRAOJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2,3-dihydro-1H-indol-1-yl)propanoate
• IUPAC Traditional name: sodium 2-(2,3-dihydroindol-1-yl)propanoate
• Synonyms: sodium 2-(2,3-dihydro-1H-indol-1-yl)propanoate

Database IDs

• MDL Number: MFCD22578482
• PubChem SID: 164298123
• PubChem CID: 71756961

CALCULATED PROPERTIES

• Acid pKa: 4.484427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.113593
• LogD (pH = 7.4): -0.6536767
• Log P: 2.1679258
• Molar Refractivity: 65.2118 cm^3
• Polarizability: 20.270908 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%