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CAS No.: | 18220-68-3 |
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Name: | 1,1'-Biadamantane-3,3'-diamine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C20H32N2 |
Molecular Weight: | 300.487 |
Synonyms: | [1,1'-Biadamantane]-3,3'-diamine(8CI);[1,1'-Bitricyclo[3.3.1.13,7]decane]-3,3'-diamine (9CI);3,3'-Diamino-1,1'-biadamantyl;3,3'-Diamino-1,1'-diadamantyl;1,1'-bi(tricyclo[3.3.1.13,7]decane)-3,3'-diamine;1,1'-Biadamantane, 3,3'-diamino-; |
Density: | 1.217 g/cm3 |
Boiling Point: | 379.7 °C at 760 mmHg |
Flash Point: | 219 °C |
PSA: | 52.04000 |
LogP: | 4.98240 |
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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. |