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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Others  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
5-Azacytosine structure
5-Azacytosine structure

5-Azacytosine

Iupac Name:6-amino-1H-1,3,5-triazin-2-one
CAS No.:931-86-2
Molecular Weight:112.09
Introduction: Used as the most effective cytosine mimics for the design of novel antiviral and anti-tumor drug candidates. View more+
1. Names and Identifiers
1.1 Name
5-Azacytosine
1.2 Synonyms

1,3,5-triazin-2(1H)-one, 4-amino- 1,3,5-Triazin-2(1H)-one, 6-amino- 1,3,5-triazin-2-ol, 4-amino- 2-AMINO-4-HYDROXY- 2-Amino-4-hydroxy-1,3,5-triazine 2-Amino-4-hydroxy-1,3,5-triazine hydrate 2-AMINO-4-HYDROXY-1,3,5-TRIAZINEHYDRATE 2-AMINO-4-HYDROXY-S-TRIAZINE 4-amino-1,2-dihydro-1,3,5-triazin-2-one 4-Amino-1,3,5-triazin-2(1H)-on 4-Amino-1,3,5-triazin-2(1H)-one 4-Amino-1,3,5-triazin-2-ol 4-AMINO-1,3,5-TRIAZIN-2-ONE 4-AMINO-1,3,5-TRIAZINE-2[1H]-ONE 4-Amino-1H-[1,3,5]triazin-2-on 4-amino-1H-[1,3,5]triazin-2-one 4-AMINO-1H-1,3,5-TRIAZIN-2-ONE 4-AMINO-S-TRIAZIN-2(1H)-ONE 4-amino-s-triazin-2-o 5-Aza Cytosine 5-AZACYTIDINE 5-AZACYTOSIN HEMIHYDRAT 5-Aza-Cytosine 5-AZACYTOSINE API 5-AZACYTOSINE HYDRATE 5-AZACYTOSINE, 1 G 5-AZACYTOSINE, HYDRATE 5-AZOCYTOSINE 5-triazin-2(1h)-one,4-amino-3 6-amino-1,2-dihydro-1,3,5-triazin-2-one 6-amino-1,3,5-triazin-2(1H)-one 6-amino-1H-1,3,5-triazin-2-one AZACYTOSINE AZACYTOSINE, 5-(RG) AZACYTOSINE,5-(RG) Cytosine Impurity 1 EINECS 213-242-9 MFCD00006033

1.3 CAS No.
931-86-2
1.4 CID
19956
1.5 EINECS(EC#)
213-242-9
1.6 Molecular Formula
C3H4N4O (isomer)
1.7 Inchi
InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
1.8 InChkey
MFEFTTYGMZOIKO-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=NC(=O)NC(=N1)N
1.10 Isomers Smiles
C1=NC(=O)NC(=N1)N
2. Properties
3.1 Density
1.86
3.1 Melting point
>300 °C(lit.)
3.1 Boiling point
209.98°C (rough estimate)
3.1 Refractive index
1.8010 (estimate)
3.1 Flash Point
258.1 °C
3.1 Precise Quality
112.03900
3.1 PSA
84.66000
3.1 logP
-0.67170
3.1 Appearance
crystalline solid
3.2 Chemical Properties
Crystalline Solid
3.3 pKa
7.61±0.10(Predicted)
3.4 Water Solubility
Very soluble
3.5 Stability
Stable under normal temperatures and pressures.
3.6 StorageTemp
Keep in dark place,Inert atmosphere,2-8°C
3. Use and Manufacturing
4.1 Definition
ChEBI: A monoamino-1,3,5-triazine that is cytosine in which the aromatic CH at position 5 is replaced by a nitrogen. 5-AzacytosineSupplier
4.2 Storage
Ambient temperatures.
4.3 Usage
Used as the most effective cytosine mimics for the design of novel antiviral and anti-tumor drug candidates.
4. Safety and Handling
5.1 Symbol
GHS07;
5.1 Hazard Codes
Xi,Xn
5.1 Signal Word
Warning
5.1 Risk Statements
20/21/22-36/37/38
5.1 Safety Statements
22-24/25-36-26
5.1 Hazard Declaration
H302
5.1 RIDADR
NONH for all modes of transport
5.1 Caution Statement
P301 + P312 + P330
5.1 WGK Germany
3
5.1 RTECS
XZ2854300
5.1 Safety

Safety Information of 5-Azacytosine (CAS NO. 931-86-2):
Hazard Codes: Xi,Xn?Harmful
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 22-24/25-36-26
S22:Do not breathe dust
S24/25:Avoid contact with skin and eyes
S36:Wear suitable protective clothing
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 3
RTECS: XZ2854300

5.2 Specification

? 5-Azacytosine?with cas registry number of 931-86-2 is?crystalline solid, also called?4-Amino-1,3,5-triazin-2(1H)-one?; s-Triazin-2(1H)-one, 4-amino- ; s-Triazin-2-ol, 4-amino-?; 1,3,5-Triazin-2(1H)-one, 4-amino- ; 4-Amino-1,3,5-triazin-2-one . It can be used to?inhibit the growth of Escherichia coli.

5.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
quail LD50 oral > 316mg/kg (316mg/kg) ? Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 BRN
116378
9.1 Chemical Properties
Crystalline Solid
9.2 Uses
Used as the most effective cytosine mimics for the design of novel antiviral and anti-tumor drug candidates.
9.3 Uses
5-Azacytosine can inhibits the growth of Escherichia coli and used as the most effective cytosine mimics for the design of novel antiviral and anti-tumor drug candidates.
9.4 Uses
Reactant for:
  • Enzymic synthesis of nucleoside analogs using immobilized 2′-deoxyribosyltransferase from Lactobacillus reuteri
  • Reactions with oxide radical ion

  • Potential antitumor and antiproliferative agent against human leukemia cells
10. Computational chemical data
  • Molecular Weight:112.09g/mol
  • Molecular Formula:C3H4N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.2
  • Exact Mass:112.03851076
  • Monoisotopic Mass:112.03851076
  • Complexity:170
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:79.8
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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