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53263-89-1

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Basic Information
CAS No.: 53263-89-1
Name: 3-bromoadamantane-1-carboxamide
Article Data: 4
Molecular Structure:
Molecular Structure of 53263-89-1 (3-bromoadamantane-1-carboxamide)
Formula: C11H16BrNO
Molecular Weight: 258.158
Synonyms: 1-Adamantanecarboxamide,3-bromo- (7CI);3-Bromo-1-adamantanecarboxamide;3-Bromoadamantanecarboxylamide;
Density: 1.596g/cm3
Boiling Point: 389.2 °C at 760 mmHg
Flash Point: 189.2 °C
PSA: 43.09000
LogP: 2.90590
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Specification

The 3-Bromo-1-adamantanecarboxamide ,its cas register number is 53263-89-1.It also can be called as 3-Bromo-tricyclo[3.3.1.13,7]decane-1-carboxamide and the IUPAC name about this chemicals is 3-Bromoadamantane-1-carboxamide .Classification code about this chemical is Drug / Therapeutic Agent.It can be used as pharmaceutical intermediates.

Following are the chemical properties about 3-Bromo-1-adamantanecarboxamide :(1)#H bond acceptors: 2 ; (2)#H bond donors: 2 ; (3)#Freely Rotating Bonds: 1 ; (4)Polar Surface Area: 20.31Å2 ; (5)Index of Refraction: 1.635 ; (6)Molar Refractivity: 57.91 cm3 ; (7)Molar Volume: 161.7 cm3 ; (8)Polarizability: 22.96x10-24cm3 ; (9)Surface Tension: 64.4 dyne/cm ; (10)Enthalpy of Vaporization: 63.85 kJ/mol ; (11)Vapour Pressure: 2.9E-06 mmHg at 25°C

This chemicals can be described computed from structure:
(1)Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)Br)C(=O)N
(2)InChI: InChI=1S/C11H16BrNO/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H2,13,14)
(3)InChIKey: SUSXMUKHFSYNND-UHFFFAOYSA-N

The most important thing about 3-Bromo-1-adamantanecarboxamide is the toxicity, following is the form:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 600mg/kg (600mg/kg)   Pharmaceutical Chemistry Journal Vol. 8, Pg. 396, 1974.