4-(4-Pyridinylmethyl)-1(2H)-phthalazinone supplier

Name
4-(4-PYRIDYLMETHYL)-1(2H)-PHTALAZINONE
EINECS
CAS No. 107558-48-5
Article Data8
CAS DataBase
Density 1.29 g/cm³
Solubility
Melting Point 215-217℃
Formula C₁₄H₁₁N₃O
Boiling Point 538.4 °C at 760 mmHg
Molecular Weight 237.261
Flash Point 279.4 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 1(2H)-Phthalazinone,4-(4-pyridylmethyl)- (6CI);4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one;4-(Pyridin-4-ylmethyl)phthalazin-1(2H)-on;4-(4-Pyridinylmethyl)-1(2H)-phthalazinone;4-(4-Pyridylmethyl)-1(2H)-phthalazinone;TL8000265;
PSA 58.64000
LogP 1.90890

4-(4-Pyridinylmethyl)-1(2H)-phthalazinone Specification

The 1(2H)-Phthalazinone,4-(4-pyridinylmethyl)-, with the CAS registry number 107558-48-5, is also known as 4-(4-Pyridinylmethyl)-1(2H)-phthalazinone. This chemical's molecular formula is C₁₄H₁₁N₃O and molecular weight is 237.26. What's more, its systematic name is 4-(pyridin-4-ylmethyl)phthalazin-1(2H)-one.

Physical properties of 1(2H)-Phthalazinone,4-(4-pyridinylmethyl)- are: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 2.32; (6)ACD/BCF (pH 7.4): 3.35; (7)ACD/KOC (pH 5.5): 57.13; (8)ACD/KOC (pH 7.4): 82.62; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.56 Å²; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 69.43 cm³; (15)Molar Volume: 183.8 cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Density: 1.29 g/cm³; (18)Flash Point: 279.4 °C; (19)Enthalpy of Vaporization: 84.61 kJ/mol; (20)Boiling Point: 538.4 °C at 760 mmHg; (21)Vapour Pressure: 3.32E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3ccccc3\C(=N/N1)Cc2ccncc2
(2)InChI: InChI=1S/C14H11N3O/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,17,18)
(3)InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N

Product Name

4-(4-PYRIDYLMETHYL)-1(2H)-PHTALAZINONE

4-(4-Pyridinylmethyl)-1(2H)-phthalazinone Specification

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