Name: 1,3-ADAMANTANEDIAMINE DIHYDROCHLORIDE
SKU: 26562-81-2

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Basic Information

Molecular Structure:
CAS No.:	26562-81-2
Name:	1,3-ADAMANTANEDIAMINE DIHYDROCHLORIDE

Formula:	C₁₀H₂₀Cl₂N₂
Molecular Weight:	239.188
Synonyms:	1,3-Adamantanediamine,dihydrochloride (6CI,7CI,8CI);Tricyclo[3.3.1.13,7]decane-1,3-diamine,dihydrochloride (9CI);1,3-Diaminoadamantane dihydrochloride;Adamantane-1,3-diamine dihydrochloride;
Melting Point:	308-350 °C (decomp)(Solv: acetone (67-64-1); water (7732-18-5))
Boiling Point:	248.6 °C at 760 mmHg
Flash Point:	122 °C
PSA:	52.04000
LogP:	3.99980

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Specification

The IUPAC name of 1,3-Diaminoadamantane dihydrochloride is Adamantane-1,3-diamine dihydrochloride. With the CAS registry number 26562-81-2, it is also named as Tricyclo[3.3.1.13,7]decane-1,3-diamine,hydrochloride (1:2). The product's classification code is Drug / Therapeutic Agent. In addition, its molecular formula is C₁₀H₂₀Cl₂N₂ and its molecular weight is 405.45.

The other characteristics of 1,3-Diaminoadamantane dihydrochloride can be summarized as: (1)H-Bond Donor: 4; (2)H-Bond Acceptor: 2; (3)Rotatable Bond Count: 0; (4)Exact Mass: 238.100354; (5)MonoIsotopic Mass: 238.100354; (6)Topological Polar Surface Area: 52; (7)Heavy Atom Count: 14; (8)Complexity: 190; (9)Covalently-Bonded Unit Count: 3; (10)Freely Rotating Bonds: 2; (11)Flash Point: 122 °C; (12)Enthalpy of Vaporization: 48.58 kJ/mol; (13)Boiling Point: 248.6 °C at 760 mmHg; (14)Vapour Pressure: 0.0241 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.Cl.NC13CC2CC(N)(CC(C1)C2)C3
(2)InChI:InChI=1/C10H18N2.2ClH/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;;/h7-8H,1-6,11-12H2;2*1H
(3)InChIKey:JFXXSCYTYFTSNO-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C10H18N2.2ClH/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9;;/h7-8H,1-6,11-12H2;2*1H
(5)Std. InChIKey:JFXXSCYTYFTSNO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	785mg/kg (785mg/kg)		Pharmaceutical Chemistry Journal Vol. 30, Pg. 92, 1996.