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6818-18-4

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Basic Information
CAS No.: 6818-18-4
Name: 1-[3-({[6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl]carbonyl}amino)propyl]-3,5-dimethylpiperidinium
Molecular Structure:
Molecular Structure of 6818-18-4 (1-[3-({[6-bromo-3-(2,6-difluorophenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazolin-4-yl]carbonyl}amino)propyl]-3,5-dimethylpiperidinium)
Formula: C10H18N2
Molecular Weight: 166.26332
Synonyms: 4,7-Methanoindan, hexahydro-1,8-diamino-;6-bromo-3-(2,6-difluorophenyl)-N-[3-(3,5-dimethyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)propyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide;
Density: 1.075 g/cm3
Boiling Point: 254.9 °C at 760 mmHg
Flash Point: 126.6 °C
PSA: 52.04000
LogP: 2.10760
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  • 3,10-Diaminotricyclo(5.2.1.0(sup 2,6))decane

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    6818-18-4

    3,10-Diaminotricyclo(5.2.1.0(sup 2,6))decane

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  • 3,10-Diaminotricyclo(5.2.1.0(sup 2,6))decane

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    6818-18-4

    3,10-Diaminotricyclo(5.2.1.0(sup 2,6))decane

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Specification

This chemical is called 3,10-Diaminotricyclo(5.2.1.0(sup 2,6))decane, and its systematic name is 4,7-Methanoindan, hexahydro-1,8-diamino-. With the molecular formula of C10H18N2, its molecular weight is 166.26332 . The CAS registry number of this chemical is 6818-18-4.

Other characteristics of the 3,10-Diaminotricyclo(5.2.1.0(sup 2,6))decane can be summarised as followings: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.69; (4)ACD/LogD (pH 7.4): -3.68; (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: 2; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 49.32 cm3; (15)Molar Volume: 154.5 cm3; (16)Polarizability: 19.55×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.075 g/cm3; (19)Flash Point: 126.6 °C; (20)Enthalpy of Vaporization: 49.23 kJ/mol; (21)Boiling Point: 254.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0168 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: NC2CCC1C3CCC(C12)C3N
2.InChI: InChI=1/C10H18N2/c11-8-4-3-5-6-1-2-7(9(5)8)10(6)12/h5-10H,1-4,11-12H2
3.InChIKey: LKNAADOFXVIZGJ-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 530uL/kg (0.53mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
Link to PubMed
rat LD50 oral 1070uL/kg (1.07mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
Link to PubMed