2-Thiothymine

2-Mercapto-5-MethylpyriMidin-4-ol · 5-Methyl-2-thioxo-2,3-dihydropyriMidin-4(1H)-one · Nsc9377 · Thiothymine · 2-Thiothymine · 2-thio-thymin · Thymine, 2-thio- · 5-METHYL-2-THIOURACIL

https://huagongshe.com/de/chemical/720471

Identifikatoren & physikalische Daten

CAS No.	636-26-0
Summenformel	C5H6N2OS
Durchschnittliche Molmasse	142,18 g/mol
Monoisotopische Masse	142,02008381 g/mol
SMILES	Cc1c[nH]c(=S)[nH]c1=O
InChIKey	ZLAQATDNGLKIEV-UHFFFAOYSA-N
PubChem CID	720471
ChEMBL	CHEMBL3186154
EC No.	622-152-2
DTXSID	DTXSID9025665

Chemische & physikalische Eigenschaften

XLogP	0
Polarare Oberfläche (TPSA)	73,2
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	197
Löslichkeit	less than 1 mg/mL at 73 °F (NTP, 1992)509mg/L(25 ºC)
Schmelzpunkt	541 to 547 °F (NTP, 1992)283-286°C
Physical Description	5-methyl-2-thiouracil is a white crystalline solid. (NTP, 1992)
Dichte	1.36
Brechungsindex	1.6430 (estimate)
Lagerbedingungen	Sealed in dry,Room Temperature
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	pKa 7.71 (Uncertain)
Farbe	White to Almost white
BRN	120488
Stabilität	Stable but may be heat or light sensitive. Incompatible with strong oxidizing agents.
InChI	InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
InChIKey	ZLAQATDNGLKIEV-UHFFFAOYSA-N
SMILES	C1(=S)NC=C(C)C(=O)N1
CAS Datenbank	636-26-0(CAS DataBase Reference)
NIST chemische Informationen	4(1H)-pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-(636-26-0)
EPA chemische Informationen	5-Methyl-2-thiouracil (636-26-0)

Sicherheit & Vorschriften

Personal Protective Equipment (PPE)
GHS-Einstufung	WarningH315 (91.1%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Brandgefahren	Flash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Reaktive Gruppe	Amides and Imides
Reactivity Profile	5-METHYL-2-THIOURACIL is heat sensitive and may be light sensitive.
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Skin Irrit. 2 (91.1%)
Brandbekämpfung	Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Erste Hilfe	EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Freisetung ohne Brand	SMALL SPILLS AND LEAKAGE: If you spill this chemical, dampen the solid spill material with 5% ammonium hydroxide, then transfer the dampened material to a suitable container. Use absorbent paper dampened with 5% ammonium hydroxide to pick up any remaining material. Your contaminated clothing and the absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with 5% ammonium hydroxide followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.