CAS 5751-20-2 2-(Methylthio)-1H-pyrimidin-4-one (HCID 79823)

Overview

2-methylthiouracil is an aryl sulfide.

Names & identifiers

Preferred name: 2-(Methylthio)-1H-pyrimidin-4-one
IUPAC: 2-methylsulfanyl-1H-pyrimidin-6-one
English name: 2-Methylthio-4-pyrimidinol
Molecular formula: C5H6N2OS
Molecular weight: 142.18

Names & synonyms

2-(Methylthio)-1H-pyrimidin-4-oneEINECS 227-274-6NSC 125339NSC 165518DTXSID30206119RefChem:461413DTXCID80128610227-274-65751-20-22-(methylthio)pyrimidin-4-ol124700-70-52-(methylthio)pyrimidin-4(3H)-one

Show more names

2-(Methylthio)pyriMidin-4(1H)-oneAURORA 151382-Methyl Uracil2-Methylthio-4-pyrimS-Methyl-2-thiouracil2-Methylo-4-pyriMidinol

2-Methylthiopyrimidin-4-ol2-Methylthio-4-pyrimidinol2-Methylthio-4-pyrimidone2-Methylthiouracil2-(methylthio)-4-pyrimidinol2-(methylsulfanyl)pyrimidin-4-ol2-methylsulfanyl-1H-pyrimidin-6-one2-Methylthio-4-hydroxypyrimidine

Database identifiers

CAS: 5751-20-2
PubChem CID: 79823
DTXSID: DTXSID30206119
ChEBI: CHEBI:140197
UNII: KY5XYP4J4Y
EC Number: 227-274-6
Nikkaji: J101.277K、J3.805.469D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 185

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

LogP0.22

Physicochemical properties

Melting point: 200 to · 200.0 to 204.0 °C
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 7.8 · 7.80±0.40(Predicted)
color: White to Off-White
InChI: InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
InChIKey: UYHSQVMHSFXUOA-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(=O)N1
CAS DataBase Reference: 5751 · 5751-20-2(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4(1H)-Pyrimidinone, 2-(methylthio)-(5751-20-2)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H315-H318-H302
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-39
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 29335990
risk_code: 22-37/38-41
Signal word: Danger
Symbol(GHS): GHS07,GHS05
safety_code: 26-39
Hazard statements: H335-H315-H318-H302
Precautionary statements: P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Chemistry & industry

Applications

UsesA competitive inhibitor of Nitric Oxide Synthase (NOS).

Upstream & downstream products

Upstream raw materials

2-Thiouracil Iodomethane 4(1H)-Pyrimidinone, 1-methyl-2-(methylthio)-4(1H)-Pyrimidinone, 2,3-dihydro-1,3-dimethyl-2-thioxo-Isopropyl forMylacetate (E)-methyl (dimethylamino)methylenecarbamimidothioate hydroiodide 2-Methylthio-4-MethoxypyriMidine tert-Butyl 3-oxopropionate 2-(Methylthio)-3-methylpyrimidine-4(3H)-one Boron trifluoride methyl sulfide complex 3-Oxo-propionic acid ethyl ester methyl 3-oxopropanoate

Downstream products

N-(4-Aminopyrimidin-2-yl)-N-methylamine 5-Bromo-2-methoxypyrimidine 5-Bromo-2-(methylthio)pyrimidine 4-Chloro-2-methylthiopyrimidine Pyrimidine, 4,5-dichloro-2-(methylthio)-5-bromo-2-methylsulfanyl-3H-pyrimidin-4-one 2-Methylthio-4-bromopyrimidine

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Additional notes

DefinitionChEBI: 2-methylthiouracil is an aryl sulfide.

Related reactions

32 records

New reaction record

HRID 99302As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 122475As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 176188As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 202391As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 298825As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 302061As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 543137As reactantuspto-grants-1987_04

HRID 598080As productuspto-grants-2011_03

Compound notes

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Basic information