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76006-04-7

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Basic Information
CAS No.: 76006-04-7
Name: 1-ACETYL-5-CHLORO-PYRAZOLO-[3,4-C]PYRIDINE
Article Data: 4
Molecular Structure:
Molecular Structure of 76006-04-7 (1-ACETYL-5-CHLORO-PYRAZOLO-[3,4-C]PYRIDINE)
Formula: C8H6ClN3O
Molecular Weight: 195.608
Synonyms: 1H-Pyrazolo[3,4-c]pyridine,1-acetyl-5-chloro- (9CI);1-(5-Chloropyrazolo[3,4-c]pyridin-1-yl)ethanone;
Density: 1.502 g/cm3
Melting Point: 133.0-133.5 °C(Solv: cyclohexane (110-82-7))
Boiling Point: 378.888 °C at 760 mmHg
Flash Point: 182.945 °C
PSA: 47.78000
LogP: 1.74480
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Specification

The Ethanone, 1-(5-chloro-1H-pyrazolo[3, 4-c]pyridin-1-yl)-, with the CAS registry number 76006-04-7, is also known as 1-Acetyl-5-chloro-pyrazolo-[3, 4-c]pyridine. This chemical's molecular formula is C8H6ClN3O and molecular weight is 195.61. What's more, its IUPAC name is 1-(5-Chloropyrazolo[3, 4-c]pyridin-1-yl)ethanone.

Physical properties about Ethanone, 1-(5-chloro-1H-pyrazolo[3, 4-c]pyridin-1-yl)- are: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.721; (5)ACD/BCF (pH 5.5): 2.077; (6)ACD/BCF (pH 7.4): 2.079; (7)ACD/KOC (pH 5.5): 58.714; (8)ACD/KOC (pH 7.4): 58.766; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.78 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 49.644 cm3; (15)Molar Volume: 130.241 cm3; (16)Polarizability: 19.68×10-24 cm3; (17)Surface Tension: 54.748 dyne/cm; (18)Density: 1.502 g/cm3; (19)Flash Point: 182.945 °C; (20)Enthalpy of Vaporization: 62.684 kJ/mol; (21)Boiling Point: 378.888 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)n1c2cnc(cc2cn1)Cl
(2) InChI: InChI=1/C8H6ClN3O/c1-5(13)12-7-4-10-8(9)2-6(7)3-11-12/h2-4H,1H3
(3) InChIKey: MBQYZUMHHMYCBJ-UHFFFAOYAJ