propan-2-yl 4-iodo-1H-pyrrole-2-carboxylate

• ChemBase ID: 54878
• Molecular Formular: C8H10INO2
• Molecular Mass: 279.07497
• Monoisotopic Mass: 278.97562657
• SMILES: c1(C(=O)OC(C)C)cc(c[nH]1)I
• Canonical SMILES: CC(OC(=O)c1[nH]cc(c1)I)C
• InChI: InChI=1S/C8H10INO2/c1-5(2)12-8(11)7-3-6(9)4-10-7/h3-5,10H,1-2H3
• InChIKey: GPEMBMUJRQXGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-iodo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: isopropyl 4-iodo-1H-pyrrole-2-carboxylate
• Synonyms: Prop-2-yl 4-iodo-1H-pyrrole-2-carboxylate; 4-Iodo-2-(isopropoxycarbonyl)-1H-pyrrole; Isopropyl 4-iodo-1H-pyrrole-2-carboxylate 95+%; Propan-2-yl 4-iodo-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD18904322
• PubChem SID: 162059641
• PubChem CID: 56773415

CALCULATED PROPERTIES

• Acid pKa: 11.312585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6789348
• LogD (pH = 7.4): 2.6788843
• Log P: 2.6789355
• Molar Refractivity: 55.2495 cm^3
• Polarizability: 21.440025 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64 °C; 63-64°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%