Product Name

  • Name

    4-Methoxy-N,N'-bis(3-pyridinylmethyl)-1,3-benzenedicarboxamide

  • EINECS 251-245-7
  • CAS No. 32828-81-2
  • Article Data3
  • CAS DataBase
  • Density 1.246 g/cm3
  • Solubility
  • Melting Point 128-131℃
  • Formula C21H20N4O3
  • Boiling Point 668.1 °C at 760 mmHg
  • Molecular Weight 376.415
  • Flash Point 357.8 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 32828-81-2 (4-Methoxy-N,N'-bis(3-pyridinylmethyl)-1,3-benzenedicarboxamide)
  • Hazard Symbols
  • 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;
  • PSA 93.21000
  • LogP 3.12700

Picotamide 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) Effect 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,

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