Basic information
- CAS
159275-17-9- Standard SMILES
O=C(OCc1ccccc1)N1CCC(CBr)CC1- InChIKey
XJHKDSZGAWXUTB-UHFFFAOYSA-N- Molecular formula
- C14H18BrNO2
- Average molar mass
- 312.2 g/mol
- Monoisotopic mass
- 311.05209092
Names & identifiers
- Preferred name
- Benzyl 4-(bromomethyl)piperidine-1-carboxylate
- IUPAC
- benzyl 4-(bromomethyl)piperidine-1-carboxylate
- English name
- BENZYL 4-(BROMOMETHYL)TETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE
- Molecular formula
- C14H18BrNO2
- Molecular weight
- 312.2
Names & synonyms
159275-17-9Benzyl 4-(bromomethyl)piperidine-1-carboxylate1-Piperidinecarboxylic acid, 4-(bromomethyl)-, phenylmethyl esterDTXSID40379944RefChem:566668DTXCID00330970835-100-0Benzyl 4-(Bromomethyl)Tetrahydro-1(2H)-Pyridinecarboxylate1-Cbz-4-(Bromomethyl)piperidineMFCD02681989Benzyl 4-(bromomethyl)tetrahydro-1(2h)pyridinecarboxylateBenzyl 4-(bromomethyl)tetr
Show more names
BUTTPARK 95\50-67N-Cbz-4-(broMoMethyl)piperidine4-(bromomethyl)piperidine-1-carboxylate4-(Bromomethyl)piperidine, N-CBZ protectedbenzyl 4-(broMoMethyl)piperidine-N-carboxylateN-(BENZYLOXYCARBONYL)-4-(BROMOMETHYL)PIPERIDINEN-(Benzyloxycarbonyl)-4-(bromomethyl)piperidine, 98 %benzyl 4-(bromomethyl)hexahydropyridine-1-carboxylate
phenylmethyl 4-(bromomethyl)piperidinecarboxylateSCHEMBL1430074Benzyl4-(Bromomethyl)tetrahydro-1(2H)-pyridinecarboxylateXJHKDSZGAWXUTB-UHFFFAOYSA-NSBB054962AKOS015901997AB12168AB91768
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 68 °C · 68 °C
- Boiling point
- 403.4 · 403.4±28.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- -1.96 · -1.96±0.40(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
- InChIKey
- XJHKDSZGAWXUTB-UHFFFAOYSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC(CBr)CC1
- CAS DataBase Reference
- 159275 · 159275-17-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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 CategoriesSkin Corr. 1B (100%)
Safety data
- hs_code
- 2933399990
- risk_code
- 36/37/38-34
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers81 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
上海康恩博医药科技有限公司17510465506 · [email protected]
广州诚创生物科技有限公司18027266590 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Related reactions
14 records
Compound notes
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