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853680-76-9

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Basic Information
CAS No.: 853680-76-9
Name: 4-chloro-7-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
Article Data: 2
Molecular Structure:
Molecular Structure of 853680-76-9 (4-chloro-7-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine)
Formula: C14H14ClN3O
Molecular Weight: 275.738
Synonyms: 4-Chloro-7-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine;MFCD12400763;
Density: 1.311 g/cm3
Boiling Point: 473.9 °C at 760 mmHg
Flash Point: 240.4 °C
PSA: 38.25000
LogP: 2.76630
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Specification

The 5H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6,7-dihydro-7-[(4-methoxyphenyl)methyl]- has the CAS registry number 853680-76-9. This chemical's molecular formula is C14H14ClN3O and molecular weight is 275.73. What's more, its systematic name is 4-chloro-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Physical properties of 5H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6,7-dihydro-7-[(4-methoxyphenyl)methyl]- are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 146.67; (6)ACD/BCF (pH 7.4): 147.12; (7)ACD/KOC (pH 5.5): 1235.66; (8)ACD/KOC (pH 7.4): 1239.42; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.25 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 74.3 cm3; (15)Molar Volume: 210.2 cm3; (16)Polarizability: 29.45×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.311 g/cm3; (19)Flash Point: 240.4 °C; (20)Enthalpy of Vaporization: 73.71 kJ/mol; (21)Boiling Point: 473.9 °C at 760 mmHg; (22)Vapour Pressure: 3.78E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)CN2CCc3c2ncnc3Cl
(2)InChI: InChI=1S/C14H14ClN3O/c1-19-11-4-2-10(3-5-11)8-18-7-6-12-13(15)16-9-17-14(12)18/h2-5,9H,6-8H2,1H3
(3)InChIKey: DPPLCQFHORWGCK-UHFFFAOYSA-N