5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid · 5-Methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid · 5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyriMidine-6-carboxylic · 5-methyl-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid · Thieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo- · 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid(SALTDATA: FREE)

https://huagongshe.com/de/chemical/405802

Molekülstruktur von 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

Identifikatoren & physikalische Daten

CAS No.	101667-97-4
Summenformel	C8H6N2O3S
Durchschnittliche Molmasse	210,21 g/mol
Monoisotopische Masse	210,00991305 g/mol
SMILES	Cc1c(C(=O)O)sc2nc[nH]c(=O)c12
InChIKey	CYNGLBSDKJIAOD-UHFFFAOYSA-N
PubChem CID	405802
ChEMBL	CHEMBL1965658
EC No.	675-249-7
DTXSID	DTXSID50328084

Chemische & physikalische Eigenschaften

XLogP	0,9
Polarare Oberfläche (TPSA)	107
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	1
Schwere Atome	14
Formalladung	0
Komplexität	318
Schmelzpunkt	300 °C(Solv: 1,4-dioxane (123-91-1))
Siedepunkt	571.8±50.0 °C(Predicted)
Dichte	1.76±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	3.72±0.20(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]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)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	Acute Tox. 4 (50%)
Zollcode	29335990
R-Sätze (R)	36/37/38
Sicherheitshinweise (S)	26-36
Gefahrenklasse	IRRITANT

HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke

HCID 405802Erstellt: 1. November 2026

5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

https://huagongshe.com/de/chemical/405802

Identifikatoren & physikalische Daten

CAS No.	101667-97-4
Summenformel	C8H6N2O3S
Durchschnittliche Molmasse	210,21 g/mol
Monoisotopische Masse	210,00991305 g/mol
SMILES	Cc1c(C(=O)O)sc2nc[nH]c(=O)c12
InChIKey	CYNGLBSDKJIAOD-UHFFFAOYSA-N
PubChem CID	405802
ChEMBL	CHEMBL1965658
EC No.	675-249-7
DTXSID	DTXSID50328084

Chemische & physikalische Eigenschaften

XLogP	0,9
Polarare Oberfläche (TPSA)	107
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	1
Schwere Atome	14
Formalladung	0
Komplexität	318
Schmelzpunkt	300 °C(Solv: 1,4-dioxane (123-91-1))
Siedepunkt	571.8±50.0 °C(Predicted)
Dichte	1.76±0.1 g/cm3(Predicted)
pKa (Säurekonstante)	3.72±0.20(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]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)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	Acute Tox. 4 (50%)
Zollcode	29335990
R-Sätze (R)	36/37/38
Sicherheitshinweise (S)	26-36
Gefahrenklasse	IRRITANT