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2-Amino-6-chloro-4-pyrimidinol

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Name

2-Amino-6-chloro-4-pyrimidinol

EINECS 214-785-4
CAS No. 1194-21-4 Density 1.79 g/cm3
PSA 72.03000 LogP 0.99900
Solubility N/A Melting Point 252 °C (dec.)(lit.)
Formula C4H4ClN3O Boiling Point 259.1 °C at 760 mmHg
Molecular Weight 145.548 Flash Point 110.5 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1194-21-4 (2-Amino-6-chloro-4-pyrimidinol) Hazard Symbols IrritantXi
Synonyms

4(3H)-Pyrimidinone,2-amino-6-chloro- (7CI);4-Pyrimidinol, 2-amino-6-chloro- (8CI);2-Amino-4-chloro-6-hydroxypyrimidine;2-Amino-4-chloropyrimidine-6-one;2-Amino-4-hydroxy-6-chloropyrimidine;2-Amino-6-chloro-3H-pyrimidin-4-one;2-Amino-6-chloro-4(1H)-pyrimidinone;2-Amino-6-chloro-4(3H)-pyrimidinone;2-Amino-6-chloro-4-pyrimidinol;2-Amino-6-chloro-4-pyrimidinone;6-Chloroisocytosine;NSC 35655;

Article Data 15

2-Amino-6-chloro-4-pyrimidinol Specification

The 2-Amino-6-chloro-4-pyrimidinol, with the CAS registry number 1194-21-4 and EINECS registry number 214-785-4, has the systematic name of 2-amino-6-chloropyrimidin-4(3H)-one. It belongs to the product category of Pyrimidine. And the molecular formula of the chemical is C4H4ClN3O.

The characteristics of 2-Amino-6-chloro-4-pyrimidinol are as followings: (1)ACD/LogP: -0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -1.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.67; (8)ACD/KOC (pH 7.4): 4.85; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.91 Å2; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 31.9 cm3; (15)Molar Volume: 80.9 cm3; (16)Polarizability: 12.64 ×10-24cm3; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 1.79 g/cm3; (19)Flash Point: 110.5 °C; (20)Enthalpy of Vaporization: 49.67 kJ/mol; (21)Boiling Point: 259.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0132 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC=1NC(=N/C(=O)C=1)\N
(2)InChI: InChI=1/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)
(3)InChIKey: VBWACOJLJYUFKJ-UHFFFAOYAQ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02771,

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