4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester supplier

Name
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester
EINECS 1806241-263-5
CAS No. 155405-80-4
Article Data1
CAS DataBase
Density 1.448 g/cm³
Solubility
Melting Point >220 °C
Formula C₁₆H₁₆N₄O₃
Boiling Point 562.3 °C at 760 mmHg
Molecular Weight 312.328
Flash Point 293.9 °C
Transport Information
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Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methylester (9CI);1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv.;Methyl 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate;4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl] methyl benzoate;
PSA 113.86000
LogP 1.98640

4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester Specification

The 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester, with the CAS registry number 155405-80-4, is also known as Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, methylester. It belongs to the product categories of Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₆H₁₆N₄O₃ and molecular weight is 312.32. What's more, its systematic name is Methyl 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate.

Physical properties of 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester are: (1)ACD/LogP: 1.491; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 5.08; (6)ACD/BCF (pH 7.4): 7.94; (7)ACD/KOC (pH 5.5): 97.90; (8)ACD/KOC (pH 7.4): 153.01; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 109.57 Å²; (13)Index of Refraction: 1.691; (14)Molar Refractivity: 82.621 cm³; (15)Molar Volume: 215.731 cm³; (16)Polarizability: 32.753×10^-24cm³; (17)Surface Tension: 58.7089996337891 dyne/cm; (18)Density: 1.448 g/cm³; (19)Flash Point: 293.9 °C; (20)Enthalpy of Vaporization: 84.53 kJ/mol; (21)Boiling Point: 562.3 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1ccc(cc1)CCc2c[nH]c3c2c(=O)nc([nH]3)N
(2)Std. InChI: InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
(3)Std. InChIKey: GDEKSBCRJKAARB-UHFFFAOYSA-N

Product Name

4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester

4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester Specification

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