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4-(2-Aminopyrimidin-5-yl)benzoic acid

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Name

4-(2-Aminopyrimidin-5-yl)benzoic acid

EINECS 604-604-1
CAS No. 222987-21-5 Density 1.379 g/cm3
PSA 89.10000 LogP 2.00520
Solubility N/A Melting Point N/A
Formula C11H9N3O2 Boiling Point 527.3 °C at 760 mmHg
Molecular Weight 215.21 Flash Point 272.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 222987-21-5 (4-(2-AMINOPYRIMIDIN-5-YL)BENZOIC ACID) Hazard Symbols Xn
Synonyms

4-(2-Aminopyrimidin-5-yl)benzoicacid;

 

4-(2-Aminopyrimidin-5-yl)benzoic acid Specification

The 4-(2-Aminopyrimidin-5-yl)benzoic acid with the CAS number 222987-21-5 is also called Benzoic acid,4-(2-amino-5-pyrimidinyl)-. Its molecular formula is C11H9N3O2. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 4-(2-Aminopyrimidin-5-yl)benzoic acid are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): -1.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.81; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.32 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 58.19 cm3; (15)Molar Volume: 155.9 cm3; (16)Polarizability: 23.06×10-24cm3; (17)Surface Tension: 73.6 dyne/cm; (18)Enthalpy of Vaporization: 84.41 kJ/mol; (19)Vapour Pressure: 5.99×10-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)c2cnc(nc2)N
(2)InChI: InChI=1/C11H9N3O2/c12-11-13-5-9(6-14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)
(3)InChIKey: AHHQGKDKFINLBL-UHFFFAOYAD

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