6-Aminonicotinamid

6-AMINONICOTINAMIDE · 6-AN · 6-ANA · U-8774 · fda0121 · SR-4388 · FDA 0121 · nsc21206

Identifikatoren & physikalische Daten

CAS No.	329-89-5
Summenformel	C6H7N3O
Durchschnittliche Molmasse	137,14 g/mol
Monoisotopische Masse	137,05891184 g/mol
SMILES	NC(=O)c1ccc(N)nc1
InChIKey	ZLWYEPMDOUQDBW-UHFFFAOYSA-N
PubChem CID	9500
ChEMBL	CHEMBL1324108
ChEBI	CHEBI:74514
EC No.	206-349-7
DTXSID	DTXSID5051446
Lokaler Name	6-Aminonicotinamid

Chemische & physikalische Eigenschaften

XLogP	0,7
Polarare Oberfläche (TPSA)	82
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	1
Schwere Atome	10
Formalladung	0
Komplexität	137
LogP (Verteilungskoeffizient)	0.7
Löslichkeit	less than 1 mg/mL at 66 °F (NTP, 1992)insoluble in H2Oinsoluble in EtOH≥13.7 mg/mL in DMSOSoluble in Dimethyl sulfoxide (DMSO). Insoluble in water.
Schmelzpunkt	473 to 478 °F (NTP, 1992)245-248 °C (lit.)
Physical Description	6-aminonicotinamide is a white crystalline solid. (NTP, 1992)
Collision Cross Section	130.2 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID5051446]125.11 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]125.7 Å² [M+H]+ [CCS Type: TW
Siedepunkt	251.97°C (rough estimate)
Dichte	1.2620 (rough estimate)
Brechungsindex	1.6910 (estimate)
Lagerbedingungen	Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	15.66±0.50(Predicted)
Farbe	White to Light yellow
BRN	116042
InChI	InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
InChIKey	ZLWYEPMDOUQDBW-UHFFFAOYSA-N
SMILES	C1=NC(N)=CC=C1C(N)=O
CAS Datenbank	329-89-5(CAS DataBase Reference)
NIST chemische Informationen	Nicotinamide, 6-amino-(329-89-5)
EPA chemische Informationen	6-Aminonicotinamide (329-89-5)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH360 (98.6%): May damage fertility or the unborn child [Danger Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 72 reports by companies from 5 notifications to the ECHA C&L Inventory.
Brandgefahren	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
Gesundheitsgefahren	ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes of NOx. (NTP, 1992)
Reaktive Gruppe	Amides and Imides
Reactivity Profile	An amine and amide. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Repr. 1B (98.6%)
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.

Anwendungen & Verwendung

Verwenden

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