Name: 4-Methoxy-N,N'-bis(3-pyridinylmethyl)-1,3-benzenedicarboxamide
SKU: 32828-81-2

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Basic Information

Molecular Structure:
CAS No.:	32828-81-2
Name:	4-Methoxy-N,N'-bis(3-pyridinylmethyl)-1,3-benzenedicarboxamide
Article Data:	3

Formula:	C₂₁H₂₀N₄O₃
Molecular Weight:	376.415
Synonyms:	1,3-Benzenedicarboxamide,4-methoxy-N,N'-bis(3-pyridinylmethyl)- (9CI);Isophthalamide, 4-methoxy-N,N'-bis(3-pyridylmethyl)-(8CI);G 137;N,N'-Bis(3-picolyl)-4-methoxyisophthalamide;Picotamide;
EINECS:	251-245-7
Density:	1.246 g/cm³
Melting Point:	128-131℃
Boiling Point:	668.1 °C at 760 mmHg
Flash Point:	357.8 °C
PSA:	93.21000
LogP:	3.12700

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Specification

The Picotamide, with the CAS registry number 32828-81-2 and EINECS registry number 251-245-7, has the systematic name of 4-methoxy-N,N'-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide. It is also called 4-Methoxy-N,N'-bis(pyridin-3-ylmethyl)isophthalamide. And the molecular formula of the chemical is C₂₁H₂₀N₄O₃.

The characteristics of Picotamide are as followings: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 2.68; (6)ACD/BCF (pH 7.4): 3.57; (7)ACD/KOC (pH 5.5): 64.9; (8)ACD/KOC (pH 7.4): 86.41; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.63 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 105.33 cm³; (15)Molar Volume: 301.9 cm³; (16)Polarizability: 41.75×10^-24cm³; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.246 g/cm³; (19)Flash Point: 357.8 °C; (20)Enthalpy of Vaporization: 98.2 kJ/mol; (21)Boiling Point: 668.1 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(NCc1cccnc1)c3cc(C(=O)NCc2cccnc2)c(OC)cc3
(2)InChI: InChI=1/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
(3)InChIKey: KYWCWBXGRWWINE-UHFFFAOYAB

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD50	oral	3gm/kg (3000mg/kg)	British UK Patent Application. Vol. #2080288,
mouse	LD50	intraperitoneal	1205mg/kg (1205mg/kg)	United States Patent Document. Vol. #3973026,
rat	LD50	oral	3gm/kg (3000mg/kg)	British UK Patent Application. Vol. #2080288,