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44956-51-6

Basic Information
CAS No.: 44956-51-6
Name: N-(2-GUANIDINOETHYL)GUANIDINE
Molecular Structure:
Molecular Structure of 44956-51-6 (N-(2-GUANIDINOETHYL)GUANIDINE)
Formula: C4H12N6
Molecular Weight: 144.179
Synonyms: Guanidine,1,1'-ethylenedi- (6CI,7CI);1,2-Diguanidinoethane;NSC 227865;
Density: 1.54 g/cm3
Boiling Point: 376.4 °C at 760 mmHg
Flash Point: 181.4 °C
PSA: 123.80000
LogP: 0.33440
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  • 2,2'-(1,2-Ethanediyl)diguanidine CAS No.44956-51-6

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Specification

The Guanidine, N, N'-1, 2-ethanediylbis-, with the CAS registry number of 44956-51-6, is also known as 1, 2-Diguanidinoethane. This chemical's molecular formula is C4H12N6 and molecular weight is 144.18. What's more, its IUPAC name is 2-[2-(Diaminomethylideneamino)ethyl]guanidine.

Physical properties about Guanidine, N, N'-1, 2-ethanediylbis- are: (1)ACD/LogP: -1.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.89; (4)ACD/LogD (pH 7.4): -4.88; (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: 6; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.68 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 34.74 cm3; (15)Molar Volume: 93.3 cm3; (16)Surface Tension: 77.5 dyne/cm; (17)Density: 1.54 g/cm3; (18)Flash Point: 181.4 °C; (19)Enthalpy of Vaporization: 62.4 kJ/mol; (20)Boiling Point: 376.4 °C at 760 mmHg; (21)Vapour Pressure: 7.29E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N(=C(\N)N)\CC/N=C(/N)N
(2) InChI: InChI=1/C4H12N6/c5-3(6)9-1-2-10-4(7)8/h1-2H2,(H4,5,6,9)(H4,7,8,10)
(3) InChIKey: MRXYVMXWTBRRSB-UHFFFAOYAU