4-Amino-2-methyl-5-pyrimidinemethanol

Thiamine Impurity 37 · toxopyrimidine · Thiamine Toxopyrimidine · (4-Amino-2-methyl-5-pyrimidinyl) · Thiamine /Vitamin B1 Impurity 20 · 4-AMino-2-Methyl-5-pyriMidineMethanol · 2-Methyl-4-amino-5-pyrimidinemethanol · Thiamine Impurity 15 (Toxopyrimidine)

https://huagongshe.com/de/chemical/777

Molekülstruktur von 4-Amino-2-methyl-5-pyrimidinemethanol

Identifikatoren & physikalische Daten

CAS No.	73-67-6
Summenformel	C6H9N3O
Durchschnittliche Molmasse	139,16 g/mol
Monoisotopische Masse	139,07456191 g/mol
SMILES	Cc1ncc(CO)c(N)n1
InChIKey	VUTBELPREDJDDH-UHFFFAOYSA-N
PubChem CID	777
ChEMBL	CHEMBL1233354
ChEBI	CHEBI:16892
EC No.	806-933-7
DTXSID	DTXSID80223275

Chemische & physikalische Eigenschaften

XLogP	-0,1
Polarare Oberfläche (TPSA)	72
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	1
Schwere Atome	10
Formalladung	0
Komplexität	109
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
Schmelzpunkt	193-198°mp 198-200°
Siedepunkt	326.0±27.0 °C(Predicted)
Dichte	1.285±0.06 g/cm3(Predicted)
Lagerbedingungen	Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit	DMSO (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pKa (Säurekonstante)	13.31±0.10(Predicted)
Farbe	White to Off-White
Merck	14,9561
Hauptanwendungen	pharmaceutical small molecule
InChI	InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKey	VUTBELPREDJDDH-UHFFFAOYSA-N
SMILES	C1(C)=NC=C(CO)C(N)=N1
CAS Datenbank	73-67-6

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	WGK 3
Zollcode	2933.59.9500
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

Toxopyrimidine is intermediate in thiamin biosynthetic pathway, a cofactor crucial for several enzymes involved in carbohydrate and amino acid metabolism.