methyl 2-(1H-pyrrol-1-yl)acetate

• ChemBase ID: 241526
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1(cccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cccc1
• InChI: InChI=1S/C7H9NO2/c1-10-7(9)6-8-4-2-3-5-8/h2-5H,6H2,1H3
• InChIKey: SDLJOUCIMGIKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-pyrrol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(pyrrol-1-yl)acetate
• Synonyms: methyl 2-(1H-pyrrol-1-yl)acetate

Database IDs

• MDL Number: MFCD12187108
• PubChem SID: 164297436
• PubChem CID: 11217296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.90068334
• LogD (pH = 7.4): 0.90068334
• Log P: 0.90068334
• Molar Refractivity: 36.5672 cm^3
• Polarizability: 14.33637 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%