1-(2,2-dimethoxyethyl)-1H-pyrrole

• ChemBase ID: 42514
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: n1(cccc1)CC(OC)OC
• Canonical SMILES: COC(Cn1cccc1)OC
• InChI: InChI=1S/C8H13NO2/c1-10-8(11-2)7-9-5-3-4-6-9/h3-6,8H,7H2,1-2H3
• InChIKey: JOPYGFRXGDLMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethoxyethyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2,2-dimethoxyethyl)pyrrole
• Synonyms: 1-Methoxy-2-(1H-pyrrol-1-yl)ethyl methyl ether

Database IDs

• CAS Number: 93217-61-9; 93217-61-9
• MDL Number: MFCD06659604
• PubChem SID: 162047277
• PubChem CID: 2764472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.508733
• LogD (pH = 7.4): 1.508733
• Log P: 1.508733
• Molar Refractivity: 42.5381 cm^3
• Polarizability: 16.708742 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%