CAS No.84163-77-9,6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	84163-77-9
Name:	6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole
Article Data:	20

Formula:	C₁₂H₁₃FN₂O
Molecular Weight:	220.246
Synonyms:	3-(4-Piperidinyl)-6-fluorobenzo[d]isoxazole;4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine;4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidine;6-Fluoro-3-(4-piperidinyl)benzisoxazole;6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole;R 56109;
EINECS:	617-540-3
Density:	1.216 g/cm³
Melting Point:	59-62 °C
Boiling Point:	359 °C at 760 mmHg
Flash Point:	170.9 °C
Appearance:	white crystalline powder
Hazard Symbols:	T
Risk Codes:	25-36/37/38
Safety:	45-26
PSA:	38.06000
LogP:	2.76270

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Specification

The IUPAC name of 1,2-Benzisoxazole,6-fluoro-3-(4-piperidinyl)- is 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole. With the CAS registry number 84163-77-9, it is also named as 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine. The product's categories are API Intermediates; Heterocyclic Compounds; Heterocycles; Pharmaceutical. It is white crystalline powder which is used as pharmaceutical intermediate.

The other characteristics of 1,2-Benzisoxazole,6-fluoro-3-(4-piperidinyl)- can be summarized as: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 29.27 Å²; (7)Index of Refraction: 1.566; (8)Molar Refractivity: 59.07 cm³; (9)Molar Volume: 181 cm³; (10)Polarizability: 23.42×10^-24 cm³; (11)Surface Tension: 43.7 dyne/cm; (12)Density: 1.216 g/cm³; (13)Flash Point: 170.9 °C; (14)Enthalpy of Vaporization: 60.45 kJ/mol; (15)Boiling Point: 359 °C at 760 mmHg; (16)Vapour Pressure: 2.46E-05 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 220.101191; (19)MonoIsotopic Mass: 220.101191; (20)Topological Polar Surface Area: 38.1; (21)Heavy Atom Count: 16; (22)Complexity: 245.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc3ccc1c(onc1C2CCNCC2)c3
2. InChI:InChI=1/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
3. InChIKey:MRMGJMGHPJZSAE-UHFFFAOYAH
4. Std. InChI:InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
5. Std. InChIKey:MRMGJMGHPJZSAE-UHFFFAOYSA-N