Name: 4-oxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
SKU: 39786-36-2

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Basic Information

Molecular Structure:
CAS No.:	39786-36-2
Name:	4-oxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Article Data:	13

Formula:	C₁₀H₆N₂O₂
Molecular Weight:	186.17
Synonyms:	3H-Benzo[4,5]furo[3,2-d]pyrimidin-4-one;3-Hydrobenzo[d]pyrimidino[5,4-b]furan-4-one;
Density:	1.53 g/cm³
Melting Point:	277℃
Boiling Point:	374.5 °C at 760 mmHg
Flash Point:	180.3 °C
PSA:	59.15000
LogP:	2.08160

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Specification

The Benzofuro[3,2-d]pyrimidin-4(1H)-one, with the CAS registry number 39786-36-2, is also known as 3H-Benzo[4,5]furo[3,2-d]pyrimidin-4-one and 3-Hydrobenzo[d]pyrimidino[5,4-b]furan-4-one. This chemical's molecular formula is C₁₀H₆N₂O₂ and molecular weight is 186.1668. What's more, its systematic name is called [1]Benzofuro[3,2-d]pyrimidin-4(1H)-one.

Physical properties about Benzofuro[3,2-d]pyrimidin-4(1H)-one are: (1)ACD/LogP: 1.22; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.99; (6)ACD/BCF (pH 7.4): 4.99; (7)ACD/KOC (pH 5.5): 110.05; (8)ACD/KOC (pH 7.4): 110.06; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.81 Å²; (13)Index of Refraction: 1.749; (14)Molar Refractivity: 49.32 cm³; (15)Molar Volume: 121.2 cm³; (16)Polarizability: 19.55×10^-24 cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.53 g/cm³; (19)Flash Point: 180.3 °C; (20)Enthalpy of Vaporization: 62.19 kJ/mol; (21)Boiling Point: 374.5 °C at 760 mmHg; (22)Vapour Pressure: 8.29E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2/N=C\Nc1c3c(oc12)cccc3
(2) InChI: InChI=1/C10H6N2O2/c13-10-9-8(11-5-12-10)6-3-1-2-4-7(6)14-9/h1-5H,(H,11,12,13)
(3) InChIKey: PCCWPSFTRGJXEF-UHFFFAOYAX