Basic information
- CAS
162046-66-4- Standard SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1- InChIKey
BEDWYXZFIYMEJG-UHFFFAOYSA-N- Molecular formula
- C16H22N2O4
- Average molar mass
- 306.36 g/mol
- Monoisotopic mass
- 306.15795718
Names & identifiers
- Preferred name
- 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid
- IUPAC
- 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
- English name
- 4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid
- Molecular formula
- C16H22N2O4
- Molecular weight
- 306.36
Names & synonyms
162046-66-44-(4-(tert-butoxycarbonyl)piperazin-1-yl)benzoic acid4-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acidDTXSID40383728RefChem:287816DTXCID60334752630-156-04-[4-(tert-butoxycarbonyl)piperazino]benzoic acid4-(4-carboxyphenyl)piperazine-1-carboxylic acid tert-butyl esterMFCD04115067Boc-piperazine-benzoic acid4-(4-boc-1-piperazineyl)benzoic acid
Show more names
BUTTPARK 98\06-974-[N-Boc-piperazino]benzoic acid4-(4-Boc-piperazin-1-yl)-benzoic a4-(4-Boc-1-piperazinyl)benzoic Acid1-(4-carboxyphenyl)-4-Boc piperazine1-BOC-4-(4-CARBOXY-PHENYL)-PIPERAZINE
4-(4-Carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester4-(4-boc-piperazin-1-yl)benzoic acid4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic Acid1-(4-boc-piperazin-1-yl)-benzoic acid1-piperazinecarboxylic acid, 4-(4-carboxyphenyl)-, 1-(1,1-dimethylethyl) esterCS-W0139654-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid4-(4-boc-piperazin-1-yl)-benzoic acid
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Melting point
- 50 °C · 50 °C
- Boiling point
- 476.9 · 476.9±40.0 °C(Predicted)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 5.12 · 5.12±0.10(Predicted)
- color
- Off-white
- InChI
- 1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
- InChIKey
- BEDWYXZFIYMEJG-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(cc2)C(O)=O
- CAS DataBase Reference
- 162046 · 162046-66-4(CAS DataBase Reference)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 21 · NA.21
- 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 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- hs_code
- 2933599590
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 22-26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
UsesBoc-piperazine-benzoic acid is a PROTAC linker and can be used in the synthesis of PROTACs, such as PROTAC androgen receptor (AR) degrader ARD-2128 (HY-13229)[1].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
26 records
Compound notes
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