methyl 1-acetyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 88618
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1(C(=O)C)cc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccn(c1)C(=O)C
• InChI: InChI=1S/C8H9NO3/c1-6(10)9-4-3-7(5-9)8(11)12-2/h3-5H,1-2H3
• InChIKey: XNEPOBYEFLQFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-acetyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 1-acetylpyrrole-3-carboxylate
• Synonyms: 1-Acetyl-3-(methoxycarbonyl)-1H-pyrrole; Methyl 1-acetyl-1H-pyrrole-3-carboxylate; Methyl 1-acetyl-1H-pyrrole-3-carboxylate; 1-乙酰基-1H-吡咯-3-羧酸甲酯

Database IDs

• CAS Number: 126481-00-3
• MDL Number: MFCD09743407
• PubChem SID: 162075540
• PubChem CID: 15628876

CALCULATED PROPERTIES

• Acid pKa: 19.85842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.376416
• LogD (pH = 7.4): 0.376416
• Log P: 0.376416
• Molar Refractivity: 42.1124 cm^3
• Polarizability: 16.242819 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-97 °C; 91-97°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 685410

Packaging
1 g in glass bottle
250 mg in glass bottle