5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase ID: 51659
• Molecular Formular: C18H25F3N2O2Si
• Molecular Mass: 386.4840096
• Monoisotopic Mass: 386.16373924
• SMILES: c1(cnc2c(c1C(=O)O)ccn2[Si](C(C)C)(C(C)C)C(C)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1c2ccn(c2ncc1C(F)(F)F)[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C18H25F3N2O2Si/c1-10(2)26(11(3)4,12(5)6)23-8-7-13-15(17(24)25)14(18(19,20)21)9-22-16(13)23/h7-12H,1-6H3,(H,24,25)
• InChIKey: LKEOFBNRUAFEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid; 5-(Trifluoromethyl)-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1222533-88-1
• MDL Number: MFCD15530313
• PubChem SID: 162056422
• PubChem CID: 46318197

CALCULATED PROPERTIES

• Molar Refractivity: 93.4565 cm^3
• Polarizability: 36.877728 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.4521592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.847698
• LogD (pH = 7.4): 1.3992279
• Log P: 4.8942

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C18H25F3N2O2Si

DETAILS

Sigma Aldrich - ADE001050

Other Notes
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