methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86323
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: [nH]1c(c(c(c1C)C=O)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C=O)C
• InChI: InChI=1S/C9H11NO3/c1-5-7(4-11)8(6(2)10-5)9(12)13-3/h4,10H,1-3H3
• InChIKey: OHVCRNQTGBXAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: 4-Formyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester; Methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate; 2,5-Dimethyl-4-(methoxycarbonyl)-1H-pyrrole-3-carboxaldehyde; Methyl 2,5-dimethyl-4-formyl-1H-pyrrole-3-carboxylate; methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate; 4-甲酰-2,5-二甲基-1H-吡咯-3-羧酸甲酯

Database IDs

• CAS Number: 175205-91-1
• MDL Number: MFCD00203870
• PubChem SID: 162073439
• PubChem CID: 2798463

CALCULATED PROPERTIES

• Polarizability: 17.935446 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.563568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1682316
• LogD (pH = 7.4): 1.1682057
• Log P: 1.1682318
• Molar Refractivity: 49.7255 cm^3

PROPERTIES

Physical Property

• Melting Point: 179-181°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%