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HCID 160679Erstellt: 27. Oktober 2026

2-O-Methylcytosine

2-methoxypyrimidin-4-amine · 2-O-Methylcytosine · 2-Methoxycytosine · 2-Methoxy-4-PyriMidinaMine · 4-AMINO-2-METHOXYPYRIMIDINE · 4-Pyrimidinamine, 2-methoxy- · 2-methoxypyrimidin-4(3H)-imine · (2-methoxypyrimidin-4-yl)amine

https://huagongshe.com/de/chemical/160679

Identifikatoren & physikalische Daten

CAS No.	3289-47-2
Summenformel	C5H7N3O
Durchschnittliche Molmasse	125,13 g/mol
Monoisotopische Masse	125,05891184 g/mol
SMILES	COc1nccc(N)n1
InChIKey	DHYLZDVDOQLEAQ-UHFFFAOYSA-N
PubChem CID	160679
ChEBI	CHEBI:70854
EC No.	640-936-2
DTXSID	DTXSID30186543

Chemische & physikalische Eigenschaften

XLogP	0,2
Polarare Oberfläche (TPSA)	61
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	1
Schwere Atome	9
Formalladung	0
Komplexität	88,3
Physical Description	Solid
Schmelzpunkt	174 °C
Siedepunkt	294.4±32.0 °C(Predicted)
Dichte	1.224
Lagerbedingungen	2-8°C(protect from light)
Löslichkeit	DMSO: 60 mg/mL (479.50 mM)
pKa (Säurekonstante)	4.97±0.10(Predicted)
Aggregatzustand	solid
Farbe	White to off white
InChI	InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)
InChIKey	DHYLZDVDOQLEAQ-UHFFFAOYSA-N
SMILES	C1(OC)=NC=CC(N)=N1

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (75%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29335990
R-Sätze (R)	22-36-36/37/38-20/21/22
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26-36/37/39
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 OralEye Irrit. 2

CAS No.

3289-47-2

Summenformel

C5H7N3O

Durchschnittliche Molmasse

125,13 g/mol

Monoisotopische Masse

125,05891184 g/mol

SMILES

COc1nccc(N)n1

InChIKey

DHYLZDVDOQLEAQ-UHFFFAOYSA-N

PubChem CID

160679

ChEBI

CHEBI:70854

EC No.

640-936-2

DTXSID

DTXSID30186543

Chemische & physikalische Eigenschaften

XLogP

0,2

Polarare Oberfläche (TPSA)

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

88,3

Physical Description

Solid

Schmelzpunkt

174 °C

Siedepunkt

294.4±32.0 °C(Predicted)

Dichte

1.224

Lagerbedingungen

2-8°C(protect from light)

Löslichkeit

DMSO: 60 mg/mL (479.50 mM)

pKa (Säurekonstante)

4.97±0.10(Predicted)

Aggregatzustand

solid

Farbe

White to off white

InChI

InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)

InChIKey

DHYLZDVDOQLEAQ-UHFFFAOYSA-N

SMILES

C1(OC)=NC=CC(N)=N1

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (75%)

Wassergefährdungsklasse (WGK)

Zollcode

29335990

R-Sätze (R)

22-36-36/37/38-20/21/22

Gefahrensymbole

Sicherheitshinweise (S)

26-36/37/39

Lagerklasse

11 - Combustible Solids

Gefahrenklasse

Acute Tox. 4 OralEye Irrit. 2