CAS 3775-61-9 5-Ethyl-1,3,4-oxadiazol-2-amine (HCID 343487)

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Basic information

CAS: 3775-61-9
Standard SMILES: CCc1nnc(N)o1
InChIKey: XHSTYRIUVMKGDX-UHFFFAOYSA-N
Molecular formula: C4H7N3O
Average molar mass: 113.12 g/mol
Monoisotopic mass: 113.05891186

Names & identifiers

Preferred name: 5-Ethyl-1,3,4-oxadiazol-2-amine
IUPAC: 5-ethyl-1,3,4-oxadiazol-2-amine
English name: 5-Ethyl-1,3,4-oxadiazol-2-ylamine
Molecular formula: C4H7N3O
Molecular weight: 113.12

Names & synonyms

3775-61-95-ethyl-1,3,4-oxadiazol-2-amineDTXSID50321893RefChem:102533DTXCID20273012671-495-45-ETHYL-1,3,4-OXADIAZOL-2-YLAMINE2-Amino-5-ethyl-1,3,4-oxadiazol2-amino-5-ethyl-1,3,4-oxadiazole5-Ethyl-1,3,4-oxadiazole-2-amineMFCD026718901,3,4-Oxadiazol-2-amine,5-ethyl-

Show more names

F2182-0121NSC 3829421,3,4-Oxadiazol-2-amine, 5-ethyl-5-ethyl-1,3,4-oxadiazole-2-ylamineNSC3829425-Ethyl-[1,3,4]oxadiazol-2-ylamineSCHEMBL368774CHEMBL4520233

Database identifiers

CAS: 3775-61-9
PubChem CID: 343487
DTXSID: DTXSID50321893
ChEMBL: CHEMBL4520233
EC Number: 671-495-4
Nikkaji: J1.582.521I

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 64.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 77

Physicochemical properties

Melting point: 180 · 180-181 °C
Boiling point: 235.3 · 235.3±23.0 °C(Predicted)
Density: 1.206 · 1.206±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: -0.4 · -0.40±0.13(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C4H7N3O/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
InChIKey: XHSTYRIUVMKGDX-UHFFFAOYSA-N
SMILES: O1C(CC)=NN=C1N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xn
Risk Statements: 22 · 22

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Safety data

risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses5-Ethyl-1,3,4-oxadiazol-2-amine is used as a reactant in the preparation of (acylimino)thiadiazoline derivatives as angiotensin II receptor antagonists.