N-[4-(dimethylamino)-3-methylphenyl]-N-methylcarbamate

• ChemBase ID: 130306
• Molecular Formular: C11H15N2O2-
• Molecular Mass: 207.249
• Monoisotopic Mass: 207.11335273
• SMILES: Cc1cc(ccc1N(C)C)N(C)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)N(c1ccc(c(c1)C)N(C)C)C
• InChI: InChI=1S/C11H16N2O2/c1-8-7-9(13(4)11(14)15)5-6-10(8)12(2)3/h5-7H,1-4H3,(H,14,15)/p-1
• InChIKey: NWLZUNOZAOJBJN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(dimethylamino)-3-methylphenyl]-N-methylcarbamate
• IUPAC Systematic name: 4-(Dimethylamino)-3-methylphenyl]methylcarbamate
• IUPAC Traditional name: N-[4-(dimethylamino)-3-methylphenyl]-N-methylcarbamate
• Synonyms: 4-Dimethylamino-3-methylphenyl; N-methylcarbamate; Aminocarb

Database IDs

• CAS Number: 2032-59-9
• EC Number: 217-990-7
• PubChem SID: 162224585
• PubChem CID: 24868772; 22434881
• Chemspider ID: 15850301
• Wikipedia Title: Aminocarb

CALCULATED PROPERTIES

• Acid pKa: 3.0813682
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22030413
• LogD (pH = 7.4): -1.1455554
• Log P: 0.69918203
• Molar Refractivity: 71.1983 cm^3
• Polarizability: 22.12897 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline solid and tan crystals
• Melting Point: 95.0 °C
• Boiling Point: 375.191 °C at 760 mmHg
• Flash Point: 180.709 °C
• Vapor Pressure: 1.88 X 10-6 mm Hg
• Henry Constant: 5.64 X 10-10 atm cu m/mole

Safety Information

• RTECS: FC0175000
• UN Number: 2811
• Safety Statements: R
• GHS Pictograms: GHS environment; GHS skull and crossbones
• GHS Signal Word: DANGER
• Main Hazard: Highly toxic by ingestion, Toxic by skin absorption
• NFPA704:
  

  1

  2

  0
• LD50: Oral-rat-30 mg/kg and Dermal-rat-275 mg/kg
• GHS Hazard statements: 300, 311, 400, 411
• GHS Precautionary statements: 264, 273, 280, 301+310, 312