5-methyl-3-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 50642
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c1(cnc2c(c1)c(c[nH]2)CC=C)C
• Canonical SMILES: C=CCc1c[nH]c2c1cc(C)cn2
• InChI: InChI=1S/C11H12N2/c1-3-4-9-7-13-11-10(9)5-8(2)6-12-11/h3,5-7H,1,4H2,2H3,(H,12,13)
• InChIKey: RYTAAURJINNOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-methyl-3-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Allyl-5-methyl-1H-pyrrolo[2,3-b]pyridine; 3-Allyl-5-methyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1198098-45-1
• MDL Number: MFCD13176653
• PubChem SID: 162055405
• PubChem CID: 46318188

CALCULATED PROPERTIES

• Acid pKa: 15.735244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7822142
• LogD (pH = 7.4): 2.8330927
• Log P: 2.8337896
• Molar Refractivity: 54.2687 cm^3
• Polarizability: 21.067968 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H12N2

DETAILS

Sigma Aldrich - ADE001039

Other Notes
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