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5-Pyrimidinecarboxylicacid, 4-amino-2-chloro- (773109-69-6)

Identification
Name:5-Pyrimidinecarboxylicacid, 4-amino-2-chloro-
Synonyms:4-Amino-2-chloropyrimidine-5-carboxylic acid;5-pyrimidinecarboxylic acid, 4-amino-2-chloro-;
CAS:773109-69-6
Molecular Formula: C5H4ClN3O2
Molecular Weight: 173.56
InChI: InChI=1/C5H4ClN3O2/c6-5-8-1-2(4(10)11)3(7)9-5/h1H,(H,10,11)(H2,7,8,9)
Molecular Structure: (C5H4ClN3O2) 4-Amino-2-chloropyrimidine-5-carboxylic acid;5-pyrimidinecarboxylic acid, 4-amino-2-chloro-;
Properties
Density:1.690
Refractive index:1.673
Specification:

The 4-Amino-2-chloropyrimidine-5-carboxylic acid, with the CAS registry number 773109-69-6, is also called 5-pyrimidinecarboxylic acid, 4-amino-2-chloro-. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C5H4ClN3O2.

The characteristics of 4-Amino-2-chloropyrimidine-5-carboxylic acid are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 89.1 Å2; (10)Index of Refraction: 1.673; (11)Molar Refractivity: 38.49 cm3; (12)Molar Volume: 102.6 cm3; (13)Polarizability: 15.26×10-24cm3; (14)Surface Tension: 93.7 dyne/cm; (15)Density: 1.69 g/cm3; (16)Flash Point: 240.2 °C; (17)Enthalpy of Vaporization: 77.61 kJ/mol; (18)Boiling Point: 473.5 °C at 760 mmHg; (19)Vapour Pressure: 8.98E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c(c(nc(n1)Cl)N)C(=O)O
(2)InChI: InChI=1/C5H4ClN3O2/c6-5-8-1-2(4(10)11)3(7)9-5/h1H,(H,10,11)(H2,7,8,9)
(3)InChIKey: WANKDJMLEJFSMC-UHFFFAOYAF

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