methyl 4-(1-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 43158
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(n(cc(c1)C(O)CC)C)C(=O)OC
• Canonical SMILES: CCC(c1cn(c(c1)C(=O)OC)C)O
• InChI: InChI=1S/C10H15NO3/c1-4-9(12)7-5-8(10(13)14-3)11(2)6-7/h5-6,9,12H,4H2,1-3H3
• InChIKey: JCKCNACJDWWPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-(1-hydroxypropyl)-1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 4-(1-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD12025864
• PubChem SID: 162047921
• PubChem CID: 45588234

CALCULATED PROPERTIES

• Acid pKa: 14.320929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3720317
• LogD (pH = 7.4): 1.3720317
• Log P: 1.3720317
• Molar Refractivity: 53.375 cm^3
• Polarizability: 20.3854 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%