Product Name

  • Name

    2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine

  • EINECS
  • CAS No. 318237-73-9
  • Article Data3
  • CAS DataBase
  • Density 1.188 g/cm3
  • Solubility
  • Melting Point 178-180 °C
  • Formula C12H13N3
  • Boiling Point 529.2 °C at 760 mmHg
  • Molecular Weight 199.25
  • Flash Point 273.8 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 318237-73-9 (2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine)
  • Hazard Symbols
  • Synonyms 2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine;1,4,5,6-Tetrahydro-2-methyl-imidazo[4,5-d][1]benzazepine;2-methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine
  • PSA 40.71000
  • LogP 2.49110

2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine Specification

The systematic name of this chemical is 2-methyl-3,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. With the CAS registry number 318237-73-9, it is also named as imidazo[4,5-d][1]benzazepine, 1,4,5,6-tetrahydro-2-methyl-. In addition, the formula is C12H13N3 and molcular weight 199.25.

The other characteristics of 2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine can be summarized as: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.03; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 7.93; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 21.06 Å2; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 59.1 cm3; (14)Molar Volume: 167.6 cm3; (15)Polarizability: 23.43×10-24 cm3; (16)Surface Tension: 52.3 dyne/cm; (17)Density: 1.188 g/cm3; (18)Flash Point: 273.8 °C; (19)Enthalpy of Vaporization: 80.41 kJ/mol; (20)Boiling Point: 529.2 °C at 760 mmHg; (21)Vapour Pressure: 2.77E-11 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:n3c2c1ccccc1NCCc2nc3C
2. InChI:InChI=1/C12H13N3/c1-8-14-11-6-7-13-10-5-3-2-4-9(10)12(11)15-8/h2-5,13H,6-7H2,1H3,(H,14,15) 
3. InChIKey:QUNIZYMESYDMBI-UHFFFAOYAF
4. Std. InChI:InChI=1S/C12H13N3/c1-8-14-11-6-7-13-10-5-3-2-4-9(10)12(11)15-8/h2-5,13H,6-7H2,1H3,(H,14,15) 
5. Std. InChIKey:QUNIZYMESYDMBI-UHFFFAOYSA-N

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