1,4-Dideoxy-1,4-iminothreitol

HCID 146198CAS 90481-32-6

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Grundinformationen

Standard-SMILES: O[C@H]1CNC[C@@H]1O
InChIKey: JCZPOYAMKJFOLA-IMJSIDKUSA-N
Summenformel: C4H9NO2
Durchschnittliche Molmasse: 103,12 g/mol
Monoisotopische Masse: 103,06332853

Namen und Bezeichner

Bevorzugter Name: 1,4-Dideoxy-1,4-iminothreitol
IUPAC: (3S,4S)-pyrrolidine-3,4-diol
Englischer Name: (3S,4S)-Pyrrolidine-3,4-diol
Summenformel: C4H9NO2
Molmasse: 103.12

Namen und Synonyme

90481-32-61,4-Dideoxy-1,4-iminothreitol1,4-Ddit1,4-Dideoxy-1,4-imino-L-threitolDTXSID50238179RefChem:73246DTXCID20160670(3S,4S)-pyrrolidine-3,4-diolMFCD08686737(3S,4S)-3,4-PYRROLIDINEDIOLTrans-3,4-pyrrolidinediol9046-10-0

Weitere Namen anzeigen

EOS-62153(3s,4s)-pyrrolidine-3,4-dio

136779-52-7trans-pyrrolidine-3,4-diol(3s,4s)-dihydroxypyrrolidine3,4-Pyrrolidinediol, (3S,4S)-(3S,4S)-3,4-dihydroxypyrrolidineSCHEMBL357919(3S4S)-Pyrrolidine-34-diolSCHEMBL5160421

Datenbank-Bezeichner

CAS: 90481-32-6
PubChem CID: 146198
DTXSID: DTXSID50238179
ChEMBL: CHEMBL2335511
EC Number: 824-819-5
Nikkaji: J1.028.159H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,7
Polarare Oberfläche (TPSA): 52,5 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 58

Physikochemische Eigenschaften

Siedepunkt: 232 °C · 232 °C
Dichte: 1.309 · 1.309
Flammpunkt: 144 °C · 144 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 14.08 · 14.08±0.40(Predicted)
InChI: 1S/C4H9NO2/c6-3-1-5-2-4(3)7/h3-7H,1-2H2/t3-,4-/m0/s1
InChIKey: JCZPOYAMKJFOLA-IMJSIDKUSA-N
SMILES: O[C@H]1CNC[C@@H]1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.