tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 140236
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: Cc1c(c([nH]c1C)C(=O)OC(C)(C)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO2/c1-7-8(2)10(13-9(7)3)11(14)15-12(4,5)6/h13H,1-6H3
• InChIKey: JPUCLUDOOSRGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
• Synonyms: tert-Butyl 3,4,5-trimethyl-2-pyrrolecarboxylate; 3,4,5-三甲基-2-吡咯羧酸叔丁酯

Database IDs

• CAS Number: 50634-31-6
• MDL Number: MFCD00010682
• PubChem SID: 162234480; 24857369
• PubChem CID: 585325

CALCULATED PROPERTIES

• Acid pKa: 14.973549
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2569718
• LogD (pH = 7.4): 3.2569718
• Log P: 3.2569718
• Molar Refractivity: 61.7573 cm^3
• Polarizability: 23.276335 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H19NO2

DETAILS

Sigma Aldrich - 288918

Packaging
1 g in glass bottle