Benzyl piperazine-1-carboxylate
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Basic information
- CAS
31166-44-6- Standard SMILES
O=C(OCc1ccccc1)N1CCNCC1- InChIKey
CTOUWUYDDUSBQE-UHFFFAOYSA-N- Molecular formula
- C12H16N2O2
- Average molar mass
- 220.27 g/mol
- Monoisotopic mass
- 220.12117776
Names & identifiers
- Preferred name
- Benzyl piperazine-1-carboxylate
- IUPAC
- benzyl piperazine-1-carboxylate
- English name
- BENZYL 1-PIPERAZINECARBOXYLATE
- Molecular formula
- C12H16N2O2
- Molecular weight
- 220.27
Names & synonyms
benzyl piperazine-1-carboxylate1-piperazinecarboxylic acid, phenylmethyl esterRefChem:566847629-513-3InChI=1/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H1-Cbz-Piperazine31166-44-6Benzyl 1-Piperazinecarboxylate1-Z-Piperazine1-(Benzyloxycarbonyl)piperazine1-CarbobenzoxypiperazineMFCD00274317
Show more names
Boc-Cys-Boc1-Z-Piperazine 98%1-Cbz-piperazine, 97%1-Cbz-piperazine, 95+%
N-CBZ-PIPERAZINEPiperazine-1-carboxylic Acid Benzyl EsterN-carbobenzoxypiperazine1-Z-Piperazine, 98%4-benzyloxycarbonylpiperazineDTXSID903491971-benzyl 1-piperazine carboxylateEN300-114743
Database identifiers
- CAS
31166-44-6- PubChem CID
- 643495
- DTXSID
DTXSID90349197- UNII
- SMN6QNZ2QB
- EC Number
- 629-513-3
- Nikkaji
- J1.003.413B
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 158 · 158-161 °C1.4 mm Hg(lit.)
- Density
- 1.142 g/mL · 1.142 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.546(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Sparingly)
- pka
- 8.44 · 8.44±0.10(Predicted)
- form
- Oil
- color
- Clear Colourless to Pale Yellow
- BRN
- 179500 · 179500
- InChI
- InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
- InChIKey
- CTOUWUYDDUSBQE-UHFFFAOYSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCNCC1
- CAS DataBase Reference
- 31166 · 31166-44-6(CAS DataBase Reference)
- UNSPSC Code
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29335990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Cbz-piperazine is used in the synthesis of serotonin 5-HT6 and dopamine D2 receptor ligands (1,2). It can also be used for the synthesis of a 11-C labelled ligands for imaging vesicular acetylcholine transporter.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
216 records
Compound notes
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