Basic information
- Standard SMILES
CC(C)(C)OC(=O)NC1CNC1- InChIKey
NEMXVXVJGXZDRR-UHFFFAOYSA-N- Molecular formula
- C8H16N2O2
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.12117776
Names & identifiers
- Preferred name
- 3-Aminoazetidine, 3-BOC protected
- IUPAC
- tert-butyl N-(azetidin-3-yl)carbamate
- English name
- 3-N-Boc-amino-azetidine
- Molecular formula
- C8H16N2O2
- Molecular weight
- 172.22
Names & synonyms
3-aminoazetidine, 3-boc protectedRefChem:497695676-108-291188-13-5tert-Butyl azetidin-3-ylcarbamate3-N-Boc-amino-azetidine3-(boc-amino)azetidineTert-butyl N-(azetidin-3-yl)carbamate3-Boc-aminoazetidine3-N-Boc-aminoazetidine3-(n-boc-amino)azetidineMFCD01861759
Show more names
Azetidin-3-yl-carbamic acid tert-butyl ester HCl3-Boc-Aaminoazetidine3-BOC-AMINOAZETIDINE 98%3-Boc-aminoazetidine HCl3-N-Boc-Amino-azetidine ,98%tert-butylazetidin-1-ylcarbamate
Azetidin-3-yl-carbamic acid tert-butyl estertert-butyl N-azetidin-3-ylcarbamate3-(tert-butoxycarbonylamino)azetidineCarbamic acid, 3-azetidinyl-, 1,1-dimethylethyl esterEN300-1183913-(BOC-AMINO)-AZETIDINE3-[(tert-Butoxycarbonyl)amino]azetidineSCHEMBL114920
Database identifiers
- CAS
91188-13-5- PubChem CID
- 1519405
- DTXSID
DTXSID50364023- EC Number
- 676-108-2
- Nikkaji
- J3.174.967K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Melting point
- 63 · 63-72°C
- Boiling point
- 268 ℃ · 268℃
- Density
- 1.06 · 1.06
- Flash point
- 116 ° · 116°(241°F)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 12.26 · 12.26±0.40(Predicted)
- form
- powder
- color
- White
- Water Solubility
- Soluble in water. (5g/100ml)
- InChI
- InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-9-5-6/h6,9H,4-5H2,1-3H3,(H,10,11)
- InChIKey
- NEMXVXVJGXZDRR-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)NC1CNC1
- CAS DataBase Reference
- 91188 · 91188-13-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-52
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): 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 (25%): 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 4 reports by companies from 3 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 (25%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (25%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2933998090
- risk_code
- 36/37/38-52
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usestert-Butyl N-Azetidin-3-ylcarbamate is a versatile reactant used in the preparation of substituted benzothiazoles via copper-catalyzed three-component domino condensation/S-arylation/heterocyclization reactions. Also used in the synthesis and pharmacokinetic evaluation of Et aminonicotinate sulfonylureas as antagonists of P2Y12 receptor.
UsesIt is an intermediate in organic syntheses.
Upstream & downstream products
Upstream raw materials
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