5,6-Diamino-1,3-dimethyluracil (HCID 79501)

이름 및 식별자

우선 이름: 5,6-Diamino-1,3-dimethyluracil
IUPAC: 5,6-diamino-1,3-dimethylpyrimidine-2,4-dione
영어명: 5,6-Diamino-1,3-dimethyluracil hydrate
분자식: C6H10N4O2
분자량: 170.17

이름 및 동의어

5440-00-65,6-Diamino-1,3-dimethyluracil2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-4,5-Diamino-1,3-dimethyluracilUracil, 5,6-diamino-1,3-dimethyl-PBG0JXV865NSC-154935,6-Diamino-1,3-dimethylureaDTXSID8063886RefChem:81966DTXCID1041712226-621-9

이름 더 보기

NSC 154932,4(1H,3H)Doxofylline Impurity 19Theophylline Impurities 1

5,6-Diamino-1,3-dimethylpyrimidine-2,4(1H,3H)-dione5,6-DIAMINO-1,3-DIMETHYL URACIL5,6-diamino-1,3-dimethylpyrimidine-2,4-dioneMFCD000065511,3-dimethyl-5,6-diaminouracil5,6-diamino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5,6-Diamino-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione4,5-Diamino-1,3-dimethylpyrimidine-2,6-dione

데이터베이스 식별자

CAS: 5440-00-6
PubChem CID: 79501
DTXSID: DTXSID8063886
UNII: PBG0JXV865
EC Number: 226-621-9
Nikkaji: J210.475J

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 92.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 283

물리화학적 성질

녹는점: 210 · 210-214 °C (dec.)(lit.)
끓는 점: 243.6 · 243.6±50.0℃ (760 Torr)
밀도: 1.35 · 1.350±0.06 g/cm3 (20 ºC 760 Torr)
인화점: 101.1 · 101.1±30.1℃
저장 조건: 2 · 2-30°C
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.42 · 4.42±0.70(Predicted)
색상: 옅은 갈색
BRN: 157451 · 157451
InChI: 1S/C6H10N4O2.H2O/c1-9-4(8)3(7)5(11)10(2)6(9)12;/h7-8H2,1-2H3;1H2
InChIKey: FNLDCZCNGSQKIC-UHFFFAOYSA-N
SMILES: O.CN1C(N)=C(N)C(=O)N(C)C1=O
EPA: 2 · 2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl- (5440-00-6)

화학적 성질

Pale Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
F 고인화성물질: 10-34
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-1,3-dimethyl-: ACTIVE

응용 분야 · 1건

용도5,6-Diamino-1,3-dimethyluracil hydrate can be used as reactant involved in the synthesis of biologically active molecules including: 1H-Imidazol-1-yl substituted 8-phenylxanthines for use as adenosine receptor ligands ; Pyrimidinyl purinediones via cyclocondensation ; Theophylline derivatives as adenosine receptor antagonists ; Pteridine analogs for use as monoamine oxidase B and nitric oxide synthase inhibitors ; Fused tricyclic xanthines and Cadmium uraciliminoethylpyridine complexes for use as antiproliferatives against C6 glioma cells6.