2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 15199
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: n1(c(c(cc1C)C=O)C)CC1CCCO1
• Canonical SMILES: O=Cc1cc(n(c1C)CC1CCCO1)C
• InChI: InChI=1S/C12H17NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3
• InChIKey: CUEZTQJBZXOTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-(tetrahydro-furan-2-ylmethyl)-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 790263-33-1
• MDL Number: MFCD04321849
• PubChem SID: 160978506
• PubChem CID: 3155644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8070201
• LogD (pH = 7.4): 1.8070201
• Log P: 1.8070201
• Molar Refractivity: 60.8516 cm^3
• Polarizability: 22.553455 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.061

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%