4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 13840
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)
• InChIKey: SQFWNYAZHOVSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid; 4-Acetyl-3,5-dimethyl-2-pyrrolecarboxylic acid; 4-乙酰基-3,5-二甲基-2-吡咯羧酸

Database IDs

• CAS Number: 2386-28-9; 2386-33-6
• MDL Number: MFCD00022374
• PubChem SID: 24890548; 160977147
• PubChem CID: 223277

CALCULATED PROPERTIES

• Acid pKa: 3.480349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1092145
• LogD (pH = 7.4): -2.479815
• Log P: 0.9013442
• Molar Refractivity: 48.5442 cm^3
• Polarizability: 17.693464 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C; 205-207 °C(lit.)
• Partition Coefficient: 0.883
• Hydrophobicity(logP): 1.205

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95%; 95+%
• Empirical Formula (Hill Notation): C9H11NO3

DETAILS

Sigma Aldrich - A15002

Packaging
10, 50 g in glass bottle