2(1H)-Pyrimidinone

HCID 68401

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Basic information

CAS: 51953-13-0
Standard SMILES: O=c1nccc[nH]1
InChIKey: VTGOHKSTWXHQJK-UHFFFAOYSA-N
Molecular formula: C4H4N2O
Average molar mass: 96.09 g/mol
Monoisotopic mass: 96.03236275

Overview

Pyrimidin-2-ol is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as an electron donor and a Lewis base.

Names & identifiers

Preferred name: 2(1H)-Pyrimidinone
IUPAC: 1H-pyrimidin-2-one
English name: 2-Hydroxypyrimidine
Molecular formula: C4H4N2O
Molecular weight: 96.09

Names & synonyms

2-Hydroxypyrimidine557-01-72(1H)-Pyrimidinone2-pyrimidoneDTXSID406031513K708ILY4NSC-618280RefChem:483440DTXCID5041934209-149-8pyrimidin-2-ol51953-13-0

Show more names

Pyrimidin-2(5H)-one4-Deoxyuracil2-Hydroxypyrinide

2-Pyrimidinol1H-Pyrimidin-2-one2-OxopyrimidinePyrimidin-2(1H)-onepyrimidone2(1H)-PYRIMIDONE2-Pyrimidinol (7CI,9CI)MFCD00047358

Database identifiers

CAS: 51953-13-0、557-01-7、55949-38-7
PubChem CID: 68401
DTXSID: DTXSID4060315
ChEMBL: CHEMBL1650607
ChEBI: CHEBI:53577
UNII: 13K708ILY4
EC Number: 209-149-8
Nikkaji: J135.433G

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 137

Experimental & physicochemical properties

LogP-1.62

Physicochemical properties

Melting point: 177 · 177-178 °C(Solv: ethyl acetate (141-78-6))
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:2.24(+1);pK2:9.17(0) (25°C)
Appearance: White to off-white Solid
InChI: InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
InChIKey: VTGOHKSTWXHQJK-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC=N1
CAS DataBase Reference: 557 · 557-01-7(CAS DataBase Reference)
FDA UNII: 13 K708ILY4 · 13K708ILY4
NIST Chemistry Reference: 2 · 2(1H)-Pyrimidinone(557-01-7)
EPA Substance Registry System: 2 · 2(1H)-Pyrimidinone (557-01-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-40
Safety Statements: 22 · 22-26-36
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: 2(1H)-Pyrimidinone

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Safety data

tsca: TSCA listed
risk_code: 36/37/38-40
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2(1H)-Pyrimidinone: INACTIVE

Applications

UsesPyrimidin-2(5H)-one is a useful research chemical compound used in the preparation . of a palladium-containing metal-organic framework as a reusable catalyst for the Suzuki coupling of p-bromoanisole and phenylboronic acid.

Upstream & downstream products

Upstream raw materials

PolycarbodiiMide Purine

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

Additional notes

DefinitionChEBI: Pyrimidin-2-ol is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as a Lewis base and an electron donor.