2-Amino-6-chloro-4-pyrimidinol supplier

Name
2-Amino-6-chloro-4-pyrimidinol
EINECS 214-785-4
CAS No. 1194-21-4
Article Data15
CAS DataBase
Density 1.79 g/cm³
Solubility
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
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 72.03000
LogP 0.99900

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,

Product Name

2-Amino-6-chloro-4-pyrimidinol

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

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