1H-Purin-2-amin

2-Aminopurine

HCID 9955CAS 452-06-2

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Grundinformationen

Standard-SMILES: Nc1ncc2[nH]cnc2n1
InChIKey: MWBWWFOAEOYUST-UHFFFAOYSA-N
Summenformel: C5H5N5
Durchschnittliche Molmasse: 135,13 g/mol
Monoisotopische Masse: 135,05449516

Überblick

2-aminopurine is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue.

Namen und Bezeichner

Bevorzugter Name: 2-Aminopurine
IUPAC: 7H-purin-2-amine
Lokaler Name: 1H-Purin-2-amin
Englischer Name: 2-Aminopurine
Summenformel: C5H5N5
Molmasse: 135.13

Namen und Synonyme

2-aminopurine452-06-29H-Purin-2-amine1H-PURIN-2-AMINEPurine, 2-amino-IsoadenineDTXSID40196416NSC-24129O14B3U97FWCHEBI:479072SQ-224512 Aminopurine

Weitere Namen anzeigen

sq22451SQ 22,4514-purinamineiso-Adenine2-Aminoperin2-amino-purin4-aminopurine

RefChem:85407DTXCID50118907207-197-47H-purin-2-amine191236-69-82-APAminopurineSQ 22451

Datenbank-Bezeichner

CAS: 452-06-2
PubChem CID: 9955
DTXSID: DTXSID40196416
ChEMBL: CHEMBL388594
ChEBI: CHEBI:479072
UNII: O14B3U97FW
EC Number: 207-197-4
Nikkaji: J823K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 80,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 127

Experimentelle und physikochemische Eigenschaften

Solubility>20.3 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 280 · 280-282 °C (lit.)
Siedepunkt: 238.81 °C · 238.81°C (rough estimate)
Dichte: 1.3795 · 1.3795 (rough estimate)
Brechungsindex: 1.7 · 1.7000 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Aqueous Acid (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Amorphous Powder
pka: 8.02 · 8.02±0.20(Predicted)
Farbe: Light beige
Biologische Quelle: synthetic
Stabilität: Hygroscopic
InChI: 1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
InChIKey: MWBWWFOAEOYUST-UHFFFAOYSA-N
SMILES: Nc1ncc2[nH]cnc2n1
CAS Datenbank: 452 · 452-06-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Purine, 2-amino-(452-06-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
RTECS-Nr.: UO7475000
risk_code: 22-36/37/38-20/21/22
Toxizität: mmo-sat 100 mg/PLATE MUREAV 111,283,83
hazard_code: Xn
safety_code: 22-36-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationDrugs that are chemically similar to naturally occurring metabolites, but differ enough to interfere with normal metabolic pathways. (From AMA Drug Evaluations Annual, 1994, p2033)