Basic information
- CAS
45159-34-0- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)O- InChIKey
IVKMLPKBZQTAMQ-LURJTMIESA-N- Molecular formula
- C9H14N2O4
- Average molar mass
- 214.22 g/mol
Overview
Boc-beta-cyano-L-alanine is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
Names & identifiers
- Preferred name
- Boc-beta-cyano-L-alanine
- IUPAC
- (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- Boc-beta-cyano-Ala-OH
- Molecular formula
- C9H14N2O4
- Molecular weight
- 214.22
Names & synonyms
45159-34-0Boc-beta-cyano-L-alanineRefChem:569756973-696-5(S)-2-((tert-Butoxycarbonyl)amino)-3-cyanopropanoic acidMFCD00237539(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid(S)-3-Cyano-2-(Boc-amino)propanoic acidAlanine,3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-IVKMLPKBZQTAMQ-LURJTMIESA-NBoc--cyano-Ala-OHN-Boc-beta-cyano-L-alanine
Show more names
Boc-b-Cyano-Ala-OHBOC-BETA-CYANO-L-ALA-OHBOC-ALA(3-CN)-OHBoc-beta-cyano-LBoc-β-cyano-Ala-OHBOC-ALA(BETA-CN)-OHBoc-β-cyano-AlanineBoc-β-cyano-L-Ala-OH
SCHEMBL999756(S)-2-(tert-butoxycarbonylamino)-3-cyanopropanoic acidCHEBI:192679AKOS015836599AKOS015907798FD21129BS-22366SY233316
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Melting point
- 80 · 80-81 °C
- Boiling point
- 408.6 · 408.6±40.0 °C(Predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 3.06 · 3.06±0.10(Predicted)
- Appearance
- White to light yellow Solid
- optical activity
- Consistent with structure
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- HazardClass
- IRRITANT
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.
Safety data
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 36/37
- hazard_class
- IRRITANT
Chemistry & industry
Applications
UsesBoc-beta-cyano-l-alanine
Upstream & downstream products
Upstream raw materials
Suppliers50 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
3 records
Compound notes
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