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HCID 73087Erstellt: 4. November 2026

3-Deazaneplanocin

3-Deazaneplanocin A (DZNeP) · CS-825 · NSC 617989 · 3-deazaneplanocin · 3-deazaneplanocin(DzNep) · 3-Deazaneplanocin A HCl salt · 3-Deazaneplanocin A ?iDZNep?j · 3-Deazaneplanocin hydrochloride - Technical

https://huagongshe.com/de/chemical/73087

Identifikatoren & physikalische Daten

CAS No.	102052-95-9
Summenformel	C12H14N4O3
Durchschnittliche Molmasse	262,26 g/mol
Monoisotopische Masse	262,10659032 g/mol
SMILES	Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey	OMKHWTRUYNAGFG-IEBDPFPHSA-N
PubChem CID	73087
ChEMBL	CHEMBL154745
ChEBI	CHEBI:231299
EC No.	695-599-4
DTXSID	DTXSID30144562

Chemische & physikalische Eigenschaften

XLogP	-1,7
Polarare Oberfläche (TPSA)	117
H-Brücken-Donoren	4
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	2
Schwere Atome	19
Formalladung	0
Komplexität	378
Siedepunkt	624.1±65.0 °C(Predicted)
Dichte	1.75
Lagerbedingungen	= -70C
Löslichkeit	Soluble in DMSO (up to 20 mg/ml)Soluble in Water
Aggregatzustand	Liquid
pKa (Säurekonstante)	13.52±0.70(Predicted)
Farbe	Beige
Stabilität	Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 1 month.
InChI	InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1
InChIKey	OMKHWTRUYNAGFG-IEBDPFPHSA-N
SMILES	[C@H]1(O)[C@H](N2C3C=CN=C(N)C=3N=C2)C=C(CO)[C@H]1O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	WGK 2
Lagerklasse	12 - Non Combustible Liquids

CAS No.

102052-95-9

Summenformel

C12H14N4O3

Durchschnittliche Molmasse

262,26 g/mol

Monoisotopische Masse

262,10659032 g/mol

SMILES

Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O

InChIKey

OMKHWTRUYNAGFG-IEBDPFPHSA-N

PubChem CID

73087

ChEMBL

CHEMBL154745

ChEBI

CHEBI:231299

EC No.

695-599-4

DTXSID

DTXSID30144562

Chemische & physikalische Eigenschaften

XLogP

-1,7

Polarare Oberfläche (TPSA)

117

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

378

Siedepunkt

624.1±65.0 °C(Predicted)

Dichte

1.75

Lagerbedingungen

= -70C

Löslichkeit

Soluble in DMSO (up to 20 mg/ml)Soluble in Water

Aggregatzustand

Liquid

pKa (Säurekonstante)

13.52±0.70(Predicted)

Farbe

Beige

Stabilität

Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 1 month.

InChI

InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1

InChIKey

OMKHWTRUYNAGFG-IEBDPFPHSA-N

SMILES

[C@H]1(O)[C@H](N2C3C=CN=C(N)C=3N=C2)C=C(CO)[C@H]1O

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Acute Tox. 4 (100%)

Wassergefährdungsklasse (WGK)

WGK 2

Lagerklasse

12 - Non Combustible Liquids