Tetrahydro-1,3-dimethyl-1H-pyrimidin-2-on

2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-

HCID 81646CAS 7226-23-5

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Grundinformationen

Standard-SMILES: CN1CCCN(C)C1=O
InChIKey: GUVUOGQBMYCBQP-UHFFFAOYSA-N
Summenformel: C6H12N2O
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,094963

Namen und Bezeichner

Bevorzugter Name: 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-
IUPAC: 1,3-dimethyl-1,3-diazinan-2-one
Lokaler Name: Tetrahydro-1,3-dimethyl-1H-pyrimidin-2-on
Englischer Name: 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
Summenformel: C6H12N2O
Molmasse: 128.17

Namen und Synonyme

1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinoneN,N'-Dimethyltrimethyleneurea2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-CCRIS 4322EINECS 230-625-6Tetrahydro-1,3-dimethyl-1H-pyrimidin-2-oneBRN 0110562DTXSID3074575Tetrahydro-1,3-dimethyl-2(1H)pyrimidine1,3-Dimethyltetrahydro-2(1H)-pyrimidinoneEC 230-625-61,3-dimethyl-3,4,5,6-tetrahydro-2[1H]-pyrimidinone

Weitere Namen anzeigen

DMPU1,3-Dimethyltetrahydropyrimidin-2(1H)-oneN,N'-Dimethylpropyleneurea1,3-Dimethyl-1,3-diazinan-2-one1,3-dimethyl-perhydro-2-pyrimidinone1,3-DIMETHYLTETRAHYDRO-2-PYRIMIDINONE1,3-Dimethyl-2-oxohexahydropyrimidine1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone (DMPU)

RefChem:439802N,N'DimethyltrimethyleneureaDTXCID10472811,3Dimethyltetrahydropyrimidin2(1H)one2(1H)Pyrimidinone, tetrahydro1,3dimethyl1,3Dimethyl3,4,5,6tetrahydro2(1H)pyrimidinone230-625-67226-23-5

Datenbank-Bezeichner

CAS: 7226-23-5
PubChem CID: 81646
DTXSID: DTXSID3074575
ChEMBL: CHEMBL12284
EC Number: 230-625-6
Nikkaji: J35.422H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 23,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 112

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Pyrimidines

SpringerMaterials PropertiesBoiling point

Physical DescriptionColorless odorless liquid; Hygroscopic; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -20 °C · -20 °C
Siedepunkt: 146 °C44 · 146 °C44 mm Hg(lit.)
Dichte: 1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
Dampfdruck: 0.5 hPa · 0.5 hPa (57 °C)
Brechungsindex: 20 · n20/D 1.488(lit.)
Flammpunkt: 121 °C · 121 °C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
pka: -0.65 · -0.65±0.20(Predicted)
Farbe: Clear colorless to slightly yellow
PH: 11 · 11 (100g/l, H2O, 20℃)
Explosionsgrenze: 1.6 · 1.6-9.3%(V)
Wasserlöslichkeit: soluble
BRN: 110562 · 110562
Dielectric constant: 36.12 · 36.119999999999997
Stabilität: Hygroscopic
Major Application: peptide synthesis
InChI: 1S/C6H12N2O/c1-7-4-3-5-8(2)6(7)9/h3-5H2,1-2H3
InChIKey: GUVUOGQBMYCBQP-UHFFFAOYSA-N
SMILES: CN1CCCN(C)C1=O
LogP: 0.05 at · 0.05 at 25℃
CAS Datenbank: 7226 · 7226-23-5(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl- (7226-23-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Danger

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

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 04-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11391

1,3-Dimethyltetrahydro-2(1H)-pyrimidinone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-: Human health tier II assessment

Hazards Summary · 1 Eintrag

May cause serious eye injury; Harmful by ingestion; Suspected of being toxic to fertility or the developing child; [ECHA REACH Registrations] Causes somnolence, ataxia, and respiratory stimulation in intraperitoneal lethal-dose studies of mice (LD50 = 1,300 mg/kg); [RTECS] A mild skin and severe eye irritant that may cause serious eye injury; Harmful by ingestion; Possible reproductive toxicant; [Alfa Aesar MSDS]

Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (100%)

Acute toxicity - category 4

Repr. 2

Sicherheitsdaten

F: 3-10
wgk: 2
tsca: TSCA listed
hs_code: 29335995
RTECS-Nr.: UW7582500
risk_code: 22-36-43-62-41
Toxizität: LD50 orally in Rabbit: 1770 mg/kg
hazard_code: Xn
safety_code: 23-26-36/37/39-45
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Repr. 2
Selbstentzündungstemperatur: 255 °C

Chemie und Industrie

Verwendung und Herstellung

UsesUsed in manufacturing and as a laboratory reagent; [ECHA REACH Registrations]

General Manufacturing Information2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-: ACTIVE

Anwendungen

Verwenden1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone is a versatile organic solvent in and less toxic than HMPA. It is mainly applied in the synthesis of pharmaceuticals and agrochemicals. DMPU is also used in the electronics industry.