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5,6-Diamino-1-methyluracil

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Name

5,6-Diamino-1-methyluracil

EINECS N/A
CAS No. 6972-82-3 Density 1.407 g/cm3
PSA 106.90000 LogP -0.59960
Solubility N/A Melting Point 270°C(lit.)
Formula C5H8N4O2 Boiling Point N/A
Molecular Weight 156.144 Flash Point N/A
Transport Information N/A Appearance yellow powder
Safety 26-36/37/39-16 Risk Codes 36/37/38-10
Molecular Structure Molecular Structure of 6972-82-3 (5,6-Diamino-1-methyluracil) Hazard Symbols FlammableF
Synonyms

Uracil,5,6-diamino-1-methyl- (6CI);3-Methyl-4,5-diaminouracil;4,5-Diamino-3-methyluracil;5,6-Diamino-1-methyl-2,4(1H,3H)-pyrimidinedione;5,6-Diamino-1-methylpyrimidine-2,4-dione;5,6-Diamino-1-methyluracil;NSC 62597;

Article Data 40

5,6-Diamino-1-methyluracil Specification

The 5,6-Diamino-1-methyluracil is an organic compound with the formula C5H8N4O2. The IUPAC name of this chemical is 5,6-diamino-1-methylpyrimidine-2,4-dione. With the CAS registry number 6972-82-3, it is also named as 5,6-Diamino-1-methyl-2,4(1H,3H)-pyrimidinedione. In addition, it is used as theobromine intermediate.

The other characteristics of 5,6-Diamino-1-methyluracil can be summarized as: (1)ACD/LogP: -3.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.29; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.1 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 37.03 cm3; (15)Molar Volume: 110.9 cm3; (16)Polarizability: 14.68×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Tautomer Count: 13; (19)Exact Mass: 156.064726; (20)MonoIsotopic Mass: 156.064726; (21)Topological Polar Surface Area: 101; (22)Heavy Atom Count: 11; (23)Complexity: 257.

When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1/C(=C(/N)N(C(=O)N1)C)N
2. InChI:InChI=1/C5H8N4O2/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11) 
3. InChIKey:PSIJQVXIJHUQPJ-UHFFFAOYAB
4. Std. InChI:InChI=1S/C5H8N4O2/c1-9-3(7)2(6)4(10)8-5(9)11/h6-7H2,1H3,(H,8,10,11) 
5. Std. InChIKey:PSIJQVXIJHUQPJ-UHFFFAOYSA-N

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