2,3,4,5-tetramethyl-1H-pyrrole

• ChemBase ID: 303936
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: Cc1c(c([nH]c1C)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C)C)C
• InChI: InChI=1S/C8H13N/c1-5-6(2)8(4)9-7(5)3/h9H,1-4H3
• InChIKey: BDXJANJAHYKTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetramethyl-1H-pyrrole
• IUPAC Traditional name: 2,3,4,5-tetramethyl-1H-pyrrole
• Synonyms: 2,3,4,5-Tetramethylpyrrole; 2,3,4,5-四甲基吡咯

Database IDs

• CAS Number: 1003-90-3
• EC Number: 213-717-0
• MDL Number: MFCD00015465
• Beilstein Number: 107096

CALCULATED PROPERTIES

• Acid pKa: 18.31457
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4790955
• LogD (pH = 7.4): 2.4790955
• Log P: 2.4790955
• Molar Refractivity: 41.1986 cm^3
• Polarizability: 15.104872 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-108°C

Safety Information

• Storage Warning: Air & Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 94%