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HCID 97075Erstellt: 3. November 2026

6-Benzamidopurine

N6-BENZOYLADENINE · N-BENZOYLADENINE · N6-BENZOYLAMINOPURINE · N-(7H-purin-6-yl)benzamide · N-BZ-ADE · N4-Bz-adenine · N-(9H-Purin-6-yL · 6-BENZAMIDOPURINE

https://huagongshe.com/de/chemical/97075

Identifikatoren & physikalische Daten

CAS No.	4005-49-6
Summenformel	C12H9N5O
Durchschnittliche Molmasse	239,23 g/mol
Monoisotopische Masse	239,08070993 g/mol
SMILES	O=C(Nc1ncnc2nc[nH]c12)c1ccccc1
InChIKey	QQJXZVKXNSFHRI-UHFFFAOYSA-N
PubChem CID	97075
ChEMBL	CHEMBL525721
ChEBI	CHEBI:177659
EC No.	629-048-6
DTXSID	DTXSID90193112

Chemische & physikalische Eigenschaften

XLogP	1,3
Polarare Oberfläche (TPSA)	83,6
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	2
Schwere Atome	18
Formalladung	0
Komplexität	305
Schmelzpunkt	242-244°C
Dichte	1.494 g/cm3
Lagerbedingungen	2-8°C
Löslichkeit	Insoluble in waterDMSO (Slightly), Methanol (Slightly)
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	11.98±0.20(Predicted)
Farbe	White to Almost white
BRN	20585
InChI	InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
InChIKey	QQJXZVKXNSFHRI-UHFFFAOYSA-N
SMILES	C(NC1=C2C(=NC=N1)NC=N2)(=O)C1=CC=CC=C1
CAS Datenbank	4005-49-6(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Regulatorische Informationen	Benzamide, N-1H-purin-6-yl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories	Acute Tox. 4 (100%)Skin Sens. 1 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29335990
R-Sätze (R)	22-43
Gefahrensymbole	Xn,Xi
hazard_note	Irritant
Sicherheitshinweise (S)	36/37
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 OralRepr. 2Skin Sens. 1

CAS No.

4005-49-6

Summenformel

C12H9N5O

Durchschnittliche Molmasse

239,23 g/mol

Monoisotopische Masse

239,08070993 g/mol

SMILES

O=C(Nc1ncnc2nc[nH]c12)c1ccccc1

InChIKey

QQJXZVKXNSFHRI-UHFFFAOYSA-N

PubChem CID

97075

ChEMBL

CHEMBL525721

ChEBI

CHEBI:177659

EC No.

629-048-6

DTXSID

DTXSID90193112

Chemische & physikalische Eigenschaften

XLogP

1,3

Polarare Oberfläche (TPSA)

83,6

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

305

Schmelzpunkt

242-244°C

Dichte

1.494 g/cm3

Lagerbedingungen

2-8°C

Löslichkeit

Insoluble in waterDMSO (Slightly), Methanol (Slightly)

Aggregatzustand

powder to crystal

pKa (Säurekonstante)

11.98±0.20(Predicted)

Farbe

White to Almost white

BRN

20585

InChI

InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)

InChIKey

QQJXZVKXNSFHRI-UHFFFAOYSA-N

SMILES

C(NC1=C2C(=NC=N1)NC=N2)(=O)C1=CC=CC=C1

CAS Datenbank

4005-49-6(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Regulatorische Informationen

Benzamide, N-1H-purin-6-yl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories

Acute Tox. 4 (100%)Skin Sens. 1 (100%)

Wassergefährdungsklasse (WGK)

Zollcode

29335990

R-Sätze (R)

22-43

Gefahrensymbole

Xn,Xi

hazard_note

Irritant

Sicherheitshinweise (S)

36/37

Lagerklasse

11 - Combustible Solids

Gefahrenklasse

Acute Tox. 4 OralRepr. 2Skin Sens. 1