CAS 90481-32-6 1,4-Dideoxy-1,4-iminothreitol (HCID 146198)

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Basic information

CAS: 90481-32-6
Standard SMILES: O[C@H]1CNC[C@@H]1O
InChIKey: JCZPOYAMKJFOLA-IMJSIDKUSA-N
Molecular formula: C4H9NO2
Average molar mass: 103.12 g/mol
Monoisotopic mass: 103.06332853

Names & identifiers

Preferred name: 1,4-Dideoxy-1,4-iminothreitol
IUPAC: (3S,4S)-pyrrolidine-3,4-diol
English name: (3S,4S)-Pyrrolidine-3,4-diol
Molecular formula: C4H9NO2
Molecular weight: 103.12

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -1.7
Topological polar surface area: 52.5 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 58

Physicochemical properties

Boiling point: 232 °C · 232 °C
Density: 1.309 · 1.309
Flash point: 144 °C · 144 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 14.08 · 14.08±0.40(Predicted)
Appearance: White to off-white Solid
optical activity: 20.6 ° · 20.6°(C=1.10g/100ml MEOH)
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
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H302-H315

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H319-H302-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362