Basic information
- CAS
88950-64-5- Standard SMILES
CC(C)(C)OC(=O)NC1(C(=O)O)CC1- InChIKey
DSKCOVBHIFAJRI-UHFFFAOYSA-N- Molecular formula
- C9H15NO4
- Average molar mass
- 201.22 g/mol
- Monoisotopic mass
- 201.10010796
Names & identifiers
- Preferred name
- 1-((tert-Butoxycarbonyl)amino)cyclopropanecarboxylic acid
- IUPAC
- 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
- English name
- 1-(Boc-amino)cyclopropanecarboxylic acid
- Molecular formula
- C9H15NO4
- Molecular weight
- 201.22
Names & synonyms
88950-64-51-[(TERT-BUTOXYCARBONYL)AMINO]CYCLOPROPANECARBOXYLIC ACID1-((tert-Butoxycarbonyl)amino)cyclopropanecarboxylic acidRefChem:419129618-224-81-(Boc-amino)cyclopropanecarboxylic acidBoc-ACPC-OHN-Boc-1-aminocyclopropanecarboxylic acid1-{[(Tert-Butoxy)Carbonyl]Amino}Cyclopropane-1-Carboxylic AcidMFCD000832571-((tert-butoxycarbonyl)amino)cyclopropane-1-carboxylic acid1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
Show more names
Boc-ACC-OHBOC-AC3C-OHBOC-1, 1-ACCPBoc-1-aminocycLBOC-(1)NH-DELTA-OHBOC-(1)NHCPROPN-OHRARECHEM AR PA 00071-{[(tert-butoxy)carbonyl]amino}Boc-1-aminocyclopropyl formic acid
1-tert-Butoxycarbonylamino-cyclopropanecarboxylic acid1-(Boc-amino)cyclopropanecarboxylicacidSB39637IDI1_0175961-[(tert-butoxycarbonyl)amino]cyclopropane-1-carboxylic acid1-(N-tert-butoxycarbonylamino)cyclopropanecarboxylic acid1-tert-butoxycarbonylamino-1-cyclopropanecarboxylic acid1-((tert-butoxycarbonyl)amino) cyclopropanecarboxylic acid
Database identifiers
- CAS
88950-64-5- PubChem CID
- 688396
- DTXSID
DTXSID80350893- EC Number
- 618-224-8
- Nikkaji
- J733.360I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 178 °C · 178 °C
- Boiling point
- 347.6 · 347.6±21.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.04 · 4.04±0.20(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 4430628 · 4430628
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C9H15NO4/c1-8(2,3)14-7(13)10-9(4-5-9)6(11)12/h4-5H2,1-3H3,(H,10,13)(H,11,12)
- InChIKey
- DSKCOVBHIFAJRI-UHFFFAOYSA-N
- SMILES
- C1(NC(OC(C)(C)C)=O)(C(O)=O)CC1
- CAS DataBase Reference
- 88950 · 88950-64-5(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi,Xn,O
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-36/37/39-22
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29242990 · 29242990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
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 6 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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29242990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn,O
- safety_code
- 26-36-36/37/39-22
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
Description1-(Boc-amino)cyclopropanecarboxylic acid is an important organic compound. It is used in the biological field for the synthesis of irreversible inhibitors of tetrapeptide carboxypeptidases, leading to covalent substrate modifications; preparation of combinatorial libraries. It is used in the synthetic field as a pharmaceutical synthesis intermediate.
Uses1-(Boc-amino)cyclopropanecarboxylic Acid is used as a reagent in the synthesis of pyrrolotriazinone derivatives as therapeutic PI3K inhibitors. Also used as a reagent in the synthesis of ether, carbamate and ester derivatives of adarotene as potential antitumor agents.
Upstream & downstream products
Upstream raw materials
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Related reactions
184 records
Compound notes
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