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89567-07-7

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Basic Information
CAS No.: 89567-07-7
Name: 2-CHLOROMETHYL-5-PHENYL-3H-THIENO[2,3-D]PYRIMIDIN-4-ONE
Article Data: 6
Molecular Structure:
Molecular Structure of 89567-07-7 (2-CHLOROMETHYL-5-PHENYL-3H-THIENO[2,3-D]PYRIMIDIN-4-ONE)
Formula: C13H9ClN2OS
Molecular Weight: 276.746
Synonyms: 3-(chloroMethyl)-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
Density: 1.48g/cm3
Melting Point: 182 °C
PSA: 74.25000
LogP: 3.80270
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Specification

The 3-(Chloromethyl)-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one, with CAS registry number 89567-07-7, has the systematic name of 2-(chloromethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one. Besides this, it is also called thieno[2,3-d]pyrimidin-4-ol, 2-(chloromethyl)-5-phenyl-. And the chemical formula of this chemical is C13H9ClN2OS.

Physical properties of 3-(Chloromethyl)-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.49; (6)ACD/BCF (pH 7.4): 37.41; (7)ACD/KOC (pH 5.5): 465.85; (8)ACD/KOC (pH 7.4): 464.82; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.91 Å2; (13)Index of Refraction: 1.724; (14)Molar Refractivity: 74.18 cm3; (15)Molar Volume: 186.8 cm3; (16)Polarizability: 29.4×10-24cm3; (17)Surface Tension: 57.8 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC\2=N\c1scc(c1C(=O)N/2)c3ccccc3
(2)InChI: InChI=1/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)
(3)InChIKey: AXYRETOKOZYAQM-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)
(5)Std. InChIKey: AXYRETOKOZYAQM-UHFFFAOYSA-N