2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethan-1-amine; oxalic acid

• ChemBase ID: 144353
• Molecular Formular: C13H14F2N2O4
• Molecular Mass: 300.2580664
• Monoisotopic Mass: 300.09216338
• SMILES: Cc1c(c2cc(cc(c2[nH]1)F)F)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C11H12F2N2.C2H2O4/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6;3-1(4)2(5)6/h4-5,15H,2-3,14H2,1H3;(H,3,4)(H,5,6)
• InChIKey: IXGBQHFWRLFZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethanamine; oxalic acid
• Synonyms: 2-(5,7-Difluoro-2-methyl-1H-indol-3-yl)ethanamine oxalate

Database IDs

• MDL Number: MFCD04967091
• PubChem SID: 162238568
• PubChem CID: 17389502

CALCULATED PROPERTIES

• Acid pKa: 15.641626
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0370336
• LogD (pH = 7.4): -0.31157434
• Log P: 1.9714026
• Molar Refractivity: 55.9554 cm^3
• Polarizability: 21.736362 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H14F2N2O4

DETAILS

Sigma Aldrich - CBR01064

Analysis Note
may contain up to 1 eq water and/or trace amounts of SiO2
Other Notes
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Legal Information
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