CAS 333-49-3|4-Aminopyrimidine-2-thiol

Introduction：Basic information about CAS 333-49-3|4-Aminopyrimidine-2-thiol, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Chemical & Physical Properties
3. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
MUTATION DATA
4. Safety Information
5. Customs
6. Articles5
7. Synonyms

Common Name	4-Aminopyrimidine-2-thiol
CAS Number	333-49-3	Molecular Weight	127.168
Density	1.4±0.1 g/cm3	Boiling Point	347.7±34.0 °C at 760 mmHg
Molecular Formula	C₄H₅N₃S	Melting Point	285-290 °C (dec.)(lit.)
MSDS	USA	Flash Point	164.1±25.7 °C

Names

Name	4-amino-2-mercaptopyrimidine
Synonym	More Synonyms

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
InChIKey	DCPSTSVLRXOYGS-UHFFFAOYSA-N
SMILES	Nc1ccnc(=S)[nH]1
Storage condition	-20?C Freezer

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

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%

Articles5

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...

Synonyms

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

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