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

• ChemBase ID: 18119
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: n1(c(c(cc1C)C=O)C)CCCO
• Canonical SMILES: OCCCn1c(C)cc(c1C)C=O
• InChI: InChI=1S/C10H15NO2/c1-8-6-10(7-13)9(2)11(8)4-3-5-12/h6-7,12H,3-5H2,1-2H3
• InChIKey: ULBWFTLYEHAPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(3-hydroxypropyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(3-Hydroxy-propyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08144797
• PubChem SID: 160981426
• PubChem CID: 6498143

CALCULATED PROPERTIES

• Acid pKa: 15.923155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75828874
• LogD (pH = 7.4): 0.7582887
• Log P: 0.75828874
• Molar Refractivity: 53.7546 cm^3
• Polarizability: 19.528927 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false