methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86321
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: n1(c(c(cc1C)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C9H13NO2/c1-6-5-8(9(11)12-4)7(2)10(6)3/h5H,1-4H3
• InChIKey: VRUCCWQGKPXNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 1,2,5-trimethylpyrrole-3-carboxylate
• Synonyms: 1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid methyl ester; Methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate; Methyl 1,2,5-trimethyl-1H-pyrrole-3-carboxylate; 1,2,5-三甲基-1H-吡咯-3-羧酸甲酯

Database IDs

• CAS Number: 14186-50-6
• MDL Number: MFCD00203867
• PubChem SID: 162073437
• PubChem CID: 2742167

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6794056
• LogD (pH = 7.4): 1.6794056
• Log P: 1.6794056
• Molar Refractivity: 48.0382 cm^3
• Polarizability: 17.757174 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115°C; 115-118°C
• Hydrophobicity(logP): 2.283

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: 95%; 97%