7-Deazahypoxanthine

HCID 135408689CAS 3680-71-5

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Grundinformationen

Standard-SMILES: O=c1[nH]cnc2[nH]ccc12
InChIKey: FBMZEITWVNHWJW-UHFFFAOYSA-N
Summenformel: C6H5N3O
Durchschnittliche Molmasse: 135,12 g/mol
Monoisotopische Masse: 135,04326179

Namen und Bezeichner

Bevorzugter Name: 7-Deazahypoxanthine
IUPAC: 3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Englischer Name: Pyrrolo[2,3-d]pyrimidin-4-ol
Summenformel: C6H5N3O
Molmasse: 135.12

Namen und Synonyme

3680-71-57-Deazahypoxanthine3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one4-Hydroxypyrrolopyrimidine1,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-ONENSC 59251NSC 1241641,7-Dihydro-4H-pyrrolo(2,3-d)pyrimidin-4-oneDTXSID301902813,7-Dihydro-4H-pyrrolo(2,3-d)pyrimidin-4-oneRefChem:105983DTXCID40112772

Weitere Namen anzeigen

1H-Pyrrolo[2,3-d]pyrimidin-4-ol3,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDIN-4-ONE1,7-dih7-Deaza-6-hydroxy

FBMZEITWVNHWJW-UHFFFAOYSA-N7H-Pyrrolo[2,3-d]pyrimidin-4-olPyrrolo[2,3-d]pyrimidin-4-ol3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one4-hydroxypyrrolo[2,3-d]pyrimidine1H-PYRROLO[2,3-D]PYRIMIDIN-4(7H)-ONE1194710-85-44-Hydroxy-7H-pyrrolo[2,3-d]pyrimidine

Datenbank-Bezeichner

CAS: 3680-71-5
PubChem CID: 135408689
DTXSID: DTXSID30190281
ChEMBL: CHEMBL186582
UNII: 8W6UF5S8F3
EC Number: 640-613-6
Nikkaji: J641.018I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 57,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 189

Physikochemische Eigenschaften

Schmelzpunkt: 345 · 345-348°C
Siedepunkt: 473.1 · 473.1±18.0 °C(Predicted)
Dichte: 1.62 · 1.62±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in dimethyl sulfoxide.
Aggregatzustand: Solid
pka: 11.99 · 11.99±0.20(Predicted)
Farbe: Brown
InChI: InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
InChIKey: FBMZEITWVNHWJW-UHFFFAOYSA-N
SMILES: C1NC(=O)C2C=CNC=2N=1
CAS Datenbank: 3680 · 3680-71-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (12.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (89.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 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.