cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
Basic information
- CAS
233600-33-4- Standard SMILES
CC(C)(C)OC(=O)N[C@H]1C=CCC[C@H]1C(=O)O- InChIKey
QWRRLPZJKAWOFL-BDAKNGLRSA-N- Molecular formula
- C12H19NO4
- Average molar mass
- 241.28 g/mol
- Monoisotopic mass
- 241.13140809
Names & identifiers
- Preferred name
- cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
- IUPAC
- (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
- English name
- (±)-cis-2-(Boc-aMino)-3-cyclohexene-1-carboxylic acid
- Molecular formula
- C12H19NO4
- Molecular weight
- 241.28
Names & synonyms
233600-33-4cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acidMFCD09475437870288-16-7(1R,2S)-Boc-2-aminocyclohex-3-ene-carboxylic acid(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid(1R,2S)-2-((tert-Butoxycarbonyl)amino)cyclohex-3-enecarboxylic acidDTXSID90469607(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid(1R,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid( inverted exclamation markA)-cis-2-(Boc-aMino)-3-cyclohexene-1-carboxylic acid(+/-)-cis-2-(Boc-amino)-3-cyclohexene-1-carboxylic acid, >=97.0%
Show more names
QWRRLPZJKAWOFL-DTWKUNHWSA-N2-(Boc-NH)-cis-cyclohex-3-ene-COOH(±)-cis-2-(Boc-aMino)-3-cyclohexene-1-carboxylic acid(±)-cis-2-(Boc-aMino)-3-cyclohexene-1-carboxylic acid(±)-cis-2-(Boc-amino)-3-cyclohexene-1-carboxylic acid(±)-cis-2-(Boc-amino)-3-cyclohexene-1-carboxylic acid
(1R,2S)-2-(tert-butoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid3-Cyclohexene-1-carboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,2S)-rel-
Database identifiers
- CAS
233600-33-4- PubChem CID
- 11622843
- DTXSID
DTXSID90469607- EC Number
- 987-393-0
- Nikkaji
- J3.002.860K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Melting point
- 119 · 119-121 °C(Solvent: Hexane)
- Boiling point
- 399.2 · 399.200±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.156 · 1.156±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- form
- lumps
- pka
- 4.42 · 4.420±0.40(predicted)
- BRN
- 8320649 · 8320649
- Major Application
- peptide synthesis
- InChI
- 1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h5,7-9H,4,6H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
- InChIKey
- QWRRLPZJKAWOFL-BDAKNGLRSA-N
- SMILES
- CC(C)(C)OC(=O)N[C@H]1C=CCC[C@H]1C(O)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Usespeptide synthesis
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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