propan-2-yl 5-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 238058
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1([nH]c(cc1)C=O)C(=O)OC(C)C
• Canonical SMILES: O=Cc1ccc([nH]1)C(=O)OC(C)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-9(12)8-4-3-7(5-11)10-8/h3-6,10H,1-2H3
• InChIKey: OLUQDUNHIDALDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: isopropyl 5-formyl-1H-pyrrole-2-carboxylate
• Synonyms: propan-2-yl 5-formyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD22391960
• PubChem SID: 164293968
• PubChem CID: 71756079

CALCULATED PROPERTIES

• Acid pKa: 9.0972595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3823981
• LogD (pH = 7.4): 1.3749279
• Log P: 1.3824944
• Molar Refractivity: 48.3485 cm^3
• Polarizability: 18.08259 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%