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[1,1'-Bitricyclo[3.3.1.13,7]decane]-1,1'-diamine

  • Name [1,1'-Bitricyclo[3.3.1.13,7]decane]-1,1'-diamine
  • EINECSN/A
  • CAS No. 18220-68-3
  • Density1.217 g/cm3
  • PSA52.04000
  • LogP4.98240
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC20H32N2
  • Boiling Point379.7 °C at 760 mmHg
  • Molecular Weight300.487
  • Flash Point219 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 18220-68-3 (1,1'-Biadamantane-3,3'-diamine)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data3

[1,1'-Bitricyclo[3.3.1.13,7]decane]-1,1'-diamine Specification

This chemical is called [1,1'-Bitricyclo[3.3.1.13,7]decane]-1,1'-diamine, and it can also be named as 1,1'-Biadamantane-3,3'-diamine. With the molecular formula of C20H32N2, its molecular weight is 300.487. The CAS registry number of this chemical is 18220-68-3, and its systematic name is 1,1'-bi(tricyclo[3.3.1.13,7]decane)-3,3'-diamine. 

Other characteristics of the [1,1'-Bitricyclo[3.3.1.13,7]decane]-1,1'-diamine can be summarised as followings: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.52; (4)ACD/LogD (pH 7.4): -0.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 89.19 cm3; (15)Molar Volume: 246.7 cm3; (16)Polarizability: 35.36×10-24 cm3; (17)Surface Tension: 70.1 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 219 °C; (20)Enthalpy of Vaporization: 62.78 kJ/mol; (21)Boiling Point: 379.7 °C at 760 mmHg; (22)Vapour Pressure: 5.74E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: NC65CC4CC(CC(C12CC3CC(N)(C1)CC(C2)C3)(C4)C5)C6
2.InChI: InChI=1/C20H32N2/c21-19-7-13-1-14(8-19)4-17(3-13,11-19)18-5-15-2-16(6-18)10-20(22,9-15)12-18/h13-16H,1-12,21-22H2
3.InChIKey: SOKRCBPOBAYQBS-UHFFFAOYAU

The toxicity data is as follows:

Organism

Test Type

Route

Reported Dose (Normalized Dose)

Effect

Source

mouse

LD50

intraperitoneal

74mg/kg (74mg/kg)

 

Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 14(3), Pg. 59, 1980.

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