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Basic Information
CAS No.: 3405-48-9
Name: N-(1-Adamantyl)formamide
Molecular Structure:
Molecular Structure of 3405-48-9 (N-(1-Adamantyl)formamide)
Formula: C11H17NO
Molecular Weight: 179.262
Synonyms: N-Tricyclo[3.3.1.13,7]dec-1-ylformamide;1-(Formylamino)adamantane;N-1-Adamantylformamide;
Density: 1.11 g/cm3
Melting Point: 140 °C
Boiling Point: 332 °C at 760 mmHg
Flash Point: 195.3 °C
PSA: 32.59000
LogP: 2.54150
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Specification

The Formamide, N-tricyclo[3.3.1.13,7]dec-1-yl-, with the CAS registry number 3405-48-9, is also known as N-Tricyclo[3.3.1.13,7]dec-1-ylformamide. This chemical's molecular formula is C11H17NO and molecular weight is 179.2588. What's more, its IUPAC name is N-(1-Adamantyl)formamide. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Formamide, N-tricyclo[3.3.1.13,7]dec-1-yl- are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 2.28; (5)ACD/BCF (pH 5.5): 32.1; (6)ACD/BCF (pH 7.4): 32.1; (7)ACD/KOC (pH 5.5): 416.88; (8)ACD/KOC (pH 7.4): 416.88; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 50.78 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 20.13×10-24 cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 195.3 °C; (20)Enthalpy of Vaporization: 57.47 kJ/mol; (21)Boiling Point: 332 °C at 760 mmHg; (22)Vapour Pressure: 0.00015 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CNC13CC2CC(CC(C1)C2)C3
(2) InChI: InChI=1/C11H17NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2,(H,12,13)
(3) InChIKey: BUPHJFOIWZKPNV-UHFFFAOYAS

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 160mg/kg (160mg/kg) BEHAVIORAL: REGIDITY

BEHAVIORAL: ANTIPSYCHOTIC		 Pharmaceutical Chemistry Journal Vol. 14, Pg. 185, 1980.