CAS No.335654-08-5,2-chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	335654-08-5
Name:	2-chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one
Article Data:	6

Formula:	C₆H₄ClN₃O
Molecular Weight:	169.57
Synonyms:	6H-Pyrrolo[2,3-d]pyrimidin-6-one,2-chloro-1,5-dihydro- (9CI);
Density:	1.549 g/cm³
Boiling Point:	479.5 °C at 760 mmHg
Flash Point:	243.8 °C
PSA:	54.88000
LogP:	0.76260

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Specification

The 2-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one with the cas registry number of 335654-08-5 belongs to the product categories of chiral chemicals. Its molecular formula is C₆H₄ClN₃O and formula weight is 169.57. This chemical is also known as 6H-Pyrrolo[2,3-d]pyrimidin-6-one, 2-chloro-5,7-dihydro- and 2-Chloro-5H-pyrrolo[2,3-d]pyrimidin-6(7H)-one. What's more, its systematic name is called 2-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one.

Physical properties about this chemical are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.71; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.81; (8)ACD/KOC (pH 7.4): 9.8; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.09 Å²; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 38.37 cm³; (15)Molar Volume: 109.4 cm³; (16)Surface Tension: 67.8 dyne/cm; (17)Density: 1.549 g/cm³; (18)Flash Point: 243.8 °C; (19)Enthalpy of Vaporization: 74.38 kJ/mol; (20)Boiling Point: 479.5 °C at 760 mmHg; (21)Vapour Pressure: 2.35E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ncc2c(n1)NC(=O)C2;
(2)InChI: InChI=1/C6H4ClN3O/c7-6-8-2-3-1-4(11)9-5(3)10-6/h2H,1H2,(H,8,9,10,11);
(3)InChIKey: HJWLJBJSDPPAFY-UHFFFAOYAD;
(4)Std. InChI: InChI=1S/C6H4ClN3O/c7-6-8-2-3-1-4(11)9-5(3)10-6/h2H,1H2,(H,8,9,10,11);
(5)Std. InChIKey: HJWLJBJSDPPAFY-UHFFFAOYSA-N.