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80997-85-9

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Basic Information
CAS No.: 80997-85-9
Name: 4 5-DIHYDRO-3-(4-PYRIDINYL)-2H-BENZ(G)-INDAZOLE METHANESULFONATE
Molecular Structure:
Molecular Structure of 80997-85-9 (4 5-DIHYDRO-3-(4-PYRIDINYL)-2H-BENZ(G)-INDAZOLE METHANESULFONATE)
Formula: C17H17N3O3S
Molecular Weight: 343.4
Synonyms: 3-Pyridin-4-yl-4,5-dihydro-1H-benzo[g]indazole methanesulfonate;
EINECS: 279-645-7
Melting Point: 275 °C
Boiling Point: 513.7 °C at 760 mmHg
Flash Point: 243 °C
PSA: 104.32000
LogP: 3.82210
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Specification

The 4,5-Dihydro-3-(pyridin-4-yl)-2H-benz(g)indazole methanesulphonate, with the CAS registry number 80997-85-9, is also known as 3-Pyridin-4-yl-4,5-dihydro-1H-benzo[g]indazole methanesulfonate. Its EINECS registry number is 279-645-7. This chemical's molecular formula is C17H17N3O3S and molecular weight is 343.4. What's more, its IUPAC name is called Methanesulfonic acid; 3-pyridin-4-yl-4,5-dihydro-1H-benzo[g]indazole.

Physical properties about 4,5-Dihydro-3-(pyridin-4-yl)-2H-benz(g)indazole methanesulphonate are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 273; (6)ACD/BCF (pH 7.4): 275; (7)ACD/KOC (pH 5.5): 1924; (8)ACD/KOC (pH 7.4): 1937; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.71 Å2; (13)Flash Point: 243 °C; (14)Enthalpy of Vaporization: 75.55 kJ/mol; (15)Boiling Point: 513.7 °C at 760 mmHg; (16)Vapour Pressure: 3.74E-10 mmHg at 25 °C; (17)Melting Point: 275 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)C.n4ccc(c2nnc3c1c(cccc1)CCc23)cc4
(2) InChI: InChI=1/C16H13N3.CH4O3S/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12;1-5(2,3)4/h1-4,7-10H,5-6H2,(H,18,19);1H3,(H,2,3,4)
(3) InChIKey: SGKSWXAABLWFHI-UHFFFAOYAE