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3459-96-9

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Basic Information
CAS No.: 3459-96-9
Name: Amicarbalide
Molecular Structure:
Molecular Structure of 3459-96-9 (Amicarbalide)
Formula: C15H16N6O
Molecular Weight: 296.332
Synonyms: Carbanilide,3,3'-diamidino- (7CI,8CI);3,3'-Diamidinocarbanilide;Amicarbalide;3,3'-Ureylenebisbenzamidine;
EINECS: 222-402-7
Density: 1.4 g/cm3
PSA: 140.87000
LogP: 3.64480
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Specification

The CAS register number of Benzenecarboximidamide,3,3'-(carbonyldiimino)bis- is 3459-96-9. It also can be called as Amicarbalide and the IUPAC name about this chemical is 1,3-bis(3-carbamimidoylphenyl)urea. The molecular formula about this chemical is C15H16N6O and the molecular weight is 296.332.

Physical properties about Benzenecarboximidamide,3,3'-(carbonyldiimino)bis- are: (1)ACD/LogP: 0.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.58; (4)ACD/LogD (pH 7.4): -2.58; (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: 7; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.75 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 81.19 cm3; (15)Molar Volume: 210.8 cm3; (16)Polarizability: 32.18x10-24cm3; (17)Surface Tension: 64.5 dyne/cm; (18)Density: 1.4 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(ccc1)C(=[N@H])N)Nc2cc(C(=[N@H])N)ccc2
(2)InChI: InChI=1/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
(3)InChIKey: KRUVSRGJKCHYMY-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
(5)Std. InChIKey: KRUVSRGJKCHYMY-UHFFFAOYSA-N