1,3-디메틸-3,4,5,6-테트라히드로-2(1H)-피리미디논

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

HCID 81646CAS 7226-23-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN1CCCN(C)C1=O
InChIKey: GUVUOGQBMYCBQP-UHFFFAOYSA-N
분자식: C6H12N2O
평균 분자량: 128.17 g/mol
단동위원소 질량: 128.094963

이름 및 식별자

우선 이름: 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl-
IUPAC: 1,3-dimethyl-1,3-diazinan-2-one
현지명: 1,3-디메틸-3,4,5,6-테트라히드로-2(1H)-피리미디논
영어명: 1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone
분자식: C6H12N2O
분자량: 128.17

이름 및 동의어

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

이름 더 보기

1,3-디메틸-3,4,5,6-테트라히드로-2(1H)-피리미디논DMPU1,3-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 23.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 112

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Pyrimidines

SpringerMaterials PropertiesBoiling point

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

물리화학적 성질

녹는점: -20 °C · -20 °C
끓는 점: 146 °C44 · 146 °C44 mm Hg(lit.)
밀도: 1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
증기압: 0.5 hPa · 0.5 hPa (57 °C)
굴절률: 20 · n20/D 1.488(lit.)
인화점: 121 °C · 121 °C
저장 조건: 30 °C · Store below +30°C.
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): -0.65 · -0.65±0.20(Predicted)
색상: 무색투명~미황색
수소이온지수(pH): 11 · 11 (100g/l, H2O, 20℃)
폭발한계: 1.6 · 1.6-9.3%(V)
수용성: 녹는
BRN: 110562 · 110562
Dielectric constant: 36.12 · 36.119999999999997
안정성: 흡습성
주요 응용: 펩타이드 합성
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℃
EPA: 2 · 2(1H)-Pyrimidinone, tetrahydro-1,3-dimethyl- (7226-23-5)

화학적 성질

1,3-Dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone is clear colorless to slightly yellowish liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

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)

유해성 정보

Regulatory Information · 4건

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 · 1건

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 · 3건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Repr. 2

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: UW7582500
독성: LD50 orally in Rabbit: 1770 mg/kg
HS 번호: 29335995
risk_code: 22-36-43-62-41
hazard_code: Xn
safety_code: 23-26-36/37/39-45
F 고인화성물질: 3-10
자연 발화 온도: 255 °C
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Repr. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

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

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

응용 분야

용도1,3-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.