Identification and Related Records
- 【CAS Registry number】
- 5632-15-5
- 【Molecular Formula】
- C10H8BrN (Products with the same molecular formula)
- 【Inchi】
- InChI=1/C15H20N4O2S/c1-11-13(17-15(22)16-9-10-21-3)14(20)19(18(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,16,17,22)
5632-15-5.mol
Chemical and Physical Properties
- 【Computed Properties】
- Molecular Weight:320.4099 [g/mol]
Molecular Formula:C15H20N4O2S
XLogP3:0.3
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:5
Tautomer Count:3
Exact Mass:320.130697
MonoIsotopic Mass:320.130697
Topological Polar Surface Area:88.9
Heavy Atom Count:22
Formal Charge:0
Complexity:461
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:91
Safety and Handling
- 【Specification】
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The 2-Bromomethylquinoline with cas registry number of 5632-15-5 is a kind of quinoline compounds. Both its systematic name and IUPAC name are the same which is called 2-(bromomethyl)quinoline.
The physical properties about this chemical are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 77; (6)ACD/BCF (pH 7.4): 77; (7)ACD/KOC (pH 5.5): 776; (8)ACD/KOC (pH 7.4): 780; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.673; (13)Molar Refractivity: 54.835 cm3; (14)Molar Volume: 146.265 cm3; (15)Surface Tension: 52.762 dyne/cm; (16)Density: 1.518 g/cm3; (17)Flash Point: 135.535 °C; (18)Enthalpy of Vaporization: 51.895 kJ/mol; (19)Boiling Point: 300.495 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1ccc2ccccc2n1;
(2)InChI: InChI=1/C10H8BrN/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H,7H2;
(3)InChIKey: NNAYPIDFVQLEDK-UHFFFAOYAT
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