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

• ChemBase ID: 148104
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: Cc1c(c([nH]c1C(=O)OC(C)(C)C)C)C(=O)C
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)C)C)OC(C)(C)C
• InChI: InChI=1S/C13H19NO3/c1-7-10(9(3)15)8(2)14-11(7)12(16)17-13(4,5)6/h14H,1-6H3
• InChIKey: ANUXYJVRWSTYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: tert-Butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate; 4-乙酰基-3,5-二甲基-2-吡咯羧酸叔丁酯

Database IDs

• CAS Number: 63040-83-5
• MDL Number: MFCD00010619
• PubChem SID: 24857373; 162242281
• PubChem CID: 182360

CALCULATED PROPERTIES

• Acid pKa: 11.164559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.301197
• LogD (pH = 7.4): 2.3011324
• Log P: 2.301198
• Molar Refractivity: 67.1189 cm^3
• Polarizability: 25.266743 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153 °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: 98%
• Empirical Formula (Hill Notation): C13H19NO3

DETAILS

Sigma Aldrich - 288969

Packaging
1 g in glass bottle