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CAS No.: | 1194-21-4 |
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Name: | 2-Amino-6-chloro-4-pyrimidinol |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C4H4ClN3O |
Molecular Weight: | 145.548 |
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; |
EINECS: | 214-785-4 |
Density: | 1.79 g/cm3 |
Melting Point: | 252 °C (dec.)(lit.) |
Boiling Point: | 259.1 °C at 760 mmHg |
Flash Point: | 110.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 72.03000 |
LogP: | 0.99900 |
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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, |