4-(dimethylamino)-3,5-dimethylphenyl N-methylcarbamate

• ChemBase ID: 128399
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: Cc1cc(cc(c1N(C)C)C)OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C
• InChI: InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)
• InChIKey: YNEVBPNZHBAYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,5-dimethylphenyl N-methylcarbamate
• IUPAC Traditional name: mexacarbate
• Synonyms: Mexacarbate, Zectran; 4-Dimethylamino-3,5-xylyl methylcarbamate; Mexacarbate

Database IDs

• PubChem SID: 162222706
• PubChem CID: 9414
• Chemspider ID: 9043
• Wikipedia Title: Mexacarbate

CALCULATED PROPERTIES

• Acid pKa: 14.772476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5295095
• LogD (pH = 7.4): 2.6044793
• Log P: 2.605524
• Molar Refractivity: 65.2748 cm^3
• Polarizability: 24.24084 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White, crystalline solid
• Melting Point: 85°C
• Boiling Point: 318°C
• Flash Point: 146°C (294.8°F)
• Density: 1.077 g/cm^3