benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 148373
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: Cc1c(c([nH]c1C(=O)OCc1ccccc1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
• InChIKey: KCXNIAMRWFWMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate; Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate; 5-(苄氧羰基)-2,4-二甲基-3-吡咯丙酸甲酯

Database IDs

• CAS Number: 20303-31-5
• MDL Number: MFCD00010681
• PubChem SID: 24857372; 162242549
• PubChem CID: 657433

CALCULATED PROPERTIES

• Acid pKa: 13.786941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6422749
• LogD (pH = 7.4): 3.6422746
• Log P: 3.6422749
• Molar Refractivity: 88.2008 cm^3
• Polarizability: 33.714836 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-99 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C18H21NO4

DETAILS

Sigma Aldrich - 288950

Packaging
5 g in glass bottle