Name: 4,7,9-Triazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SKU: 3243-24-1

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Basic Information

Molecular Structure:
CAS No.:	3243-24-1
Name:	4,7,9-Triazabicyclo[4.3.0]nona-2,7,10-trien-5-one
Article Data:	3

Formula:	C₆H₅N₃O
Molecular Weight:	135.125
Synonyms:	4,7,9-triazabicyclo[4.3.0]nona-2,7,10-trien-5-one;
Density:	1.443 g/cm³
Melting Point:	320 °C
Boiling Point:	648.6 °C at 760 mmHg
Flash Point:	346.1 °C
PSA:	61.80000
LogP:	0.66350

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Specification

The 1H-Imidazo[4,5-c]pyridin-4-ol, with the CAS registry number 3243-24-1, has the systematic name of 1,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one. And the molecular formula of the chemical is C₆H₅N₃O

The characteristics of this chemical are as followings: (1)ACD/LogP: -1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.86; (6)ACD/KOC (pH 7.4): 4.85; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 38.13 Å²; (11)Index of Refraction: 1.647; (12)Molar Refractivity: 34.03 cm³; (13)Molar Volume: 93.6 cm³; (14)Polarizability: 13.49×10^-24cm³; (15)Surface Tension: 69.6 dyne/cm; (16)Density: 1.443 g/cm³; (17)Flash Point: 346.1 °C; (18)Enthalpy of Vaporization: 95.62 kJ/mol; (19)Boiling Point: 648.6 °C at 760 mmHg; (20)Vapour Pressure: 1.04E-16 mmHg at 25°C.

Preparation of 1H-Imidazo[4,5-c]pyridin-4-ol: This chemical can be prepared by 4-chloro-1(3)H-imidazo[4,5-c]pyridine. The reaction will need reagent 85% aq. formic acid. The reaction time is 8 hours with heating, and the yield is about 88%.

Uses of 1H-Imidazo[4,5-c]pyridin-4-ol: It can be used to produce 7-nitro-1,5-dihydro-imidazo[4,5-c]pyridin-4-one. This reaction will need reagent KNO₃, and the menstruum H₂SO₄. The reaction time is 2.5 hours with temperature of 5-65°C, and the yield is about 91%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N\C=C/c1c2ncn1
(2)InChI: InChI=1/C6H5N3O/c10-6-5-4(1-2-7-6)8-3-9-5/h1-3H,(H,7,10)(H,8,9)
(3)InChIKey: ITFPSSOGLQUVLD-UHFFFAOYAO