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CAS No.: | 101094-85-3 |
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Name: | 1-CHLORO-4-(4-PYRIDINYLMETHYL)PHTHALAZINE |
Molecular Structure: | |
Formula: | C14H10ClN3 |
Molecular Weight: | 255.707 |
Synonyms: | Phthalazine,1-chloro-4-(4-pyridylmethyl)- (6CI);1-Chloro-4-(4-pyridinylmethyl)phthalazine;1-Chloro-4-[(4-pyridyl)methyl]phthalazine; |
Density: | 1.314 g/cm3 |
Melting Point: | 170 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 498.6 °C at 760 mmHg |
Flash Point: | 287 °C |
PSA: | 38.67000 |
LogP: | 3.26900 |
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The Phthalazine,1-chloro-4-(4-pyridinylmethyl)-, with its CAS registry number 101094-85-3, has the IUPAC name of 1-chloro-4-(pyridin-4-ylmethyl)phthalazine. And it has the molecular formula of C14H10ClN3 and the molecular weight of 255.7. When comes to its usage, it is often used as the pharmaceutic intermediate.
The characteristics of Phthalazine,1-chloro-4-(4-pyridinylmethyl)- are as follows: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 38.67 Å2; (7)Index of Refraction: 1.668; (8)Molar Refractivity: 72.57 cm3; (9)Molar Volume: 194.5 cm3; (10)Polarizability: 28.77×10-24cm3; (11)Surface Tension: 59.5 dyne/cm; (12)Density: 1.314 g/cm3; (13)Flash Point: 287 °C; (14)Enthalpy of Vaporization: 73.77 kJ/mol; (15)Boiling Point: 498.6 °C at 760 mmHg; (16)Vapour Pressure: 1.38E-09 mmHg at 25°C; (17)Exact Mass: 255.056325; (18)MonoIsotopic Mass: 255.056325; (19)Topological Polar Surface Area: 38.7; (20)Heavy Atom Count: 18; (21)Complexity: 268; (22)Covalently-Bonded Unit Count: 1; (23)Feature 3D Acceptor Count: 3; (24)Feature 3D Ring Count: 3.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=NN=C2Cl)CC3=CC=NC=C3
(2)InChI: InChI=1S/C14H10ClN3/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10/h1-8H,9H2
(3)InChIKey: LVSFOJFCLFTXTO-UHFFFAOYSA-N