4-Aminopyrimidine-2-thiol

Names

[ CAS No. ]:
333-49-3

[ Name ]:
4-Aminopyrimidine-2-thiol

[Synonym ]:
6-AMino-2-pyriMidinethione
THIOCYTOSINE
2-THIOCYTOSINE
2-Pyrimidinethiol, 4-amino-
4-Aminopyrimidine-2-thiol
4-Amino-2(1H)-pyrimidinethione
4-aminopyrimidine-2-thione
4-amino-2-pyrimidine-thiol
Cytosine,thio
Cytosine,2-thio
MFCD00057341
2-mercapto-4-Aminopyrimidine
4-AMINO-2-THIOPYRIMIDINE
4-aminopyrimidine-2(1H)-thione
4-AMinothio-2-pyriMidinone
EINECS 206-374-3
4-Amino-2-mercaptopyrimidine
4-Amino-6-mercaptopurine

Chemical & Physical Properties

[ Density]:
1.4±0.1 g/cm3

[ Boiling Point ]:
347.7±34.0 °C at 760 mmHg

[ Melting Point ]:
285-290 °C (dec.)(lit.)

[ Molecular Formula ]:
C₄H₅N₃S

[ Molecular Weight ]:
127.168

[ Flash Point ]:
164.1±25.7 °C

[ Exact Mass ]:
127.020416

[ PSA ]:
90.60000

[ LogP ]:
-2.39

[ Vapour Pressure ]:
0.0±0.8 mmHg at 25°C

[ Index of Refraction ]:
1.694

[ Storage condition ]:
-20?C Freezer

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: UW0520000

CHEMICAL NAME :: 2(1H)-Pyrimidinethione, 4-amino-

CAS REGISTRY NUMBER :: 333-49-3

LAST UPDATED :: 199709

DATA ITEMS CITED :: 4

MOLECULAR FORMULA :: C4-H5-N3-S

MOLECULAR WEIGHT :: 127.18

WISWESSER LINE NOTATION :: T6MYNJ BUS DZ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 255 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :: Mutation test systems - not otherwise specified

TEST SYSTEM :: Human Lymphocyte

DOSE/DURATION :: 5 mmol/L

REFERENCE :: CYTBAI Cytobios. (Faculty Press, 88 Regent St., Cambridge, UK) V.1- 1969- Volume(issue)/page/year: 5,97,1972

Safety Information

[ Personal Protective Equipment ]:
Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter

[ Hazard Codes ]:
Xi

[ Safety Phrases ]:
S22-S24/25

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
UW0520000

[ HS Code ]:
2933599090

Synthetic Route

Click to get detail synthetic route

Customs

[ HS Code ]: 2933599090

[ Summary ]:
2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Articles

A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT.

J. Mol. Model. 18(1) , 11-26, (2012)

A potential antileukemic and anticancer agent, 2-thiocytosine (2-TC), has been studied experimentally in the solid state by (1)H-(14)N NMR-NQR double resonance (NQDR) and theoretically by the quantum ...

Proton-coupled hole transfer in X-irradiated doped crystalline cytosine.H2O.

J. Phys. Chem. A 112(16) , 3597-606, (2008)

Following exposure to X-irradiation at low temperatures, the main reactions taking place in single crystals of cytosine monohydrate doped with minute amounts of 2-thiocytosine are hole transfer (HT) f...

Theoretical and matrix-isolation experimental studies on 2-thiocytosine and 5-fluoro-2-thiocytosine.

Biochim. Biophys. Acta 1172(3) , 239-46, (1993)

2-Thiocytosine (s2Cyt) and 5-fluoro-2-thiocytosine (f5s2Cyt) were studied by means of IR spectroscopy under different environmental conditions: isolated in low-temperature inert gas matrices, associat...