Basic information
- CAS
253176-93-1- Standard SMILES
CC(C)(C)OC(=O)N1CC(CBr)C1- InChIKey
PUKCUGDJEPVLPR-UHFFFAOYSA-N- Molecular formula
- C9H16BrNO2
- Average molar mass
- 250.13 g/mol
- Monoisotopic mass
- 249.03644
Names & identifiers
- Preferred name
- 1-Boc-3-(bromomethyl)azetidine
- IUPAC
- tert-butyl 3-(bromomethyl)azetidine-1-carboxylate
- English name
- 1-Boc-3-(bromomethyl)azetidine
- Molecular formula
- C9H16BrNO2
- Molecular weight
- 250.13
Names & synonyms
1-Boc-3-(bromomethyl)azetidineRefChem:430073802-192-9253176-93-1tert-butyl 3-(bromomethyl)azetidine-1-carboxylate1-BOC-3-BromomethylazetidineMFCD16556174C9H16BrNO23-BROMOMETHYL-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTERN-(TERT-BUTOXYCARBONYL)-3-BROMOMETHYLAZETIDINEN-(tert-Butoxycarbonyl)-3-bromomethylazetidine; tert-Butyl 3-(bromomethyl)azetidine-1-carboxylateorb3176683
Show more names
1-BOC-3-BROMOMETHYLAZETID1-Boc-3-(bromomethyl)azet...1-Boc-3-(bromomethyl)azetidine,95%ert-Butyl 3-(bromomethyl)azetidine-1-carboxylateN-(tert-Butoxycarbonyl)-3-bromomethylazetidine - [B0261]3-(bromomethyl)-1-azetidinecarboxylic acid tert-butyl ester
SCHEMBL1193811DTXSID20693599PUKCUGDJEPVLPR-UHFFFAOYSA-NAKOS015841232PB13678DS-17290SY018855DB-371189
Database identifiers
- CAS
253176-93-1- PubChem CID
- 53350331
- DTXSID
DTXSID20693599- EC Number
- 802-192-9
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Melting point
- 38 · 38-40°C
- Boiling point
- 281.2 · 281.2±13.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- -2.33 · -2.33±0.40(Predicted)
- form
- Solid
- color
- Off-White
- Water Solubility
- 25 °C, · Sparingly soluble in water at 25°C, 0.83 g/L.
- Stability
- Light Sensitive
- InChI
- InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
- InChIKey
- PUKCUGDJEPVLPR-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CC(CBr)C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is used as an active pharmaceutical intermediate.
Suppliers81 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
南京修合医药科技有限公司19848384152 · [email protected]
安徽勇晟医药科技有限公司3307 18017383231 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Protheragen-ING+86-15618352007 · [email protected]
上海相辉医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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