Nepicastat supplier | CasNO.173997-05-2

Name
Nepicastat
EINECS
CAS No. 173997-05-2
Article Data3
CAS DataBase
Density 1.41 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₆F₂N₃S
Boiling Point 401.832 °C at 760 mmHg
Molecular Weight 296.358746 g/mol
Flash Point 196.821 °C
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Molecular Structure
Hazard Symbols
Synonyms Nepicastat [INN];5-(Aminomethyl)-1-((S)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthyl)-4-imidazoline-2-thione;Nepicastat;5-(aminomethyl)-1-(5,7-difluorotetralin-2-yl)-3H-imidazole-2-thione;
PSA 78.83000
LogP 3.71290

Nepicastat Specification

The CAS register number of Nepicastat is 173997-05-2. It also can be called as 5-(Aminomethyl)-1-((S)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthyl)-4-imidazoline-2-thione and the IUPAC name about this chemical is 5-(aminomethyl)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,3-dihydroimidazol-1-ium-2-thione. The molecular formula about this chemical is C₁₄H₁₆F₂N₃S and the molecular weight is 296.358746.

Physical properties about Nepicastat are: (1)ACD/LogP: 1.63; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 3; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 73.38Å²; (10)Index of Refraction: 1.665; (11)Molar Refractivity: 77.86 cm³; (12)Molar Volume: 209.54 cm³; (13)Polarizability: 30.866x10^-24cm³; (14)Surface Tension: 63.246 dyne/cm; (15)Enthalpy of Vaporization: 65.29 kJ/mol; (16)Boiling Point: 401.832 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc3c(c(F)c1)CC[C@H](N2/C(=C\NC2=S)CN)C3
(2)InChI: InChI=1/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
(3)InChIKey: YZZVIKDAOTXDEB-JTQLQIEIBJ
(4)Std. InChI: InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
(5)Std. InChIKey: YZZVIKDAOTXDEB-JTQLQIEISA-N

Product Name

Nepicastat

Nepicastat Specification

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