-
Name
(R)-5-(2-Aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione
- EINECS
- CAS No. 760173-05-5
- Article Data4
- CAS DataBase
- Density 1.444 g/cm3
- Solubility
- Melting Point
- Formula C14H15F2N3OS
- Boiling Point 435.308 °C at 760 mmHg
- Molecular Weight 311.355
- Flash Point 217.067 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione;UNII-9X96V6DBU4;
- PSA 91.87000
- LogP 2.82770
(R)-5-(2-Aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione Specification
The (R)-5-(2-Aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione, with the cas number 760173-05-5, is also called UNII-9X96V6DBU4. Its molecular formula is C14H15F2N3OS. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 82.61 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 79.602 cm3; (15)Molar Volume: 215.661 cm3; (16)Polarizability: 31.557×10-24cm3; (17)Surface Tension: 64.538 dyne/cm; (18)Enthalpy of Vaporization: 69.157 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N\C=C(/N1C2Cc3c(OC2)c(F)cc(F)c3)CCN
(2)InChI: InChI=1/C14H15F2N3OS/c15-9-3-8-4-11(7-20-13(8)12(16)5-9)19-10(1-2-17)6-18-14(19)21/h3,5-6,11H,1-2,4,7,17H2,(H,18,21)
(3)InChIKey: CWWWTTYMUOYSQA-UHFFFAOYAT
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