Basic information
- CAS
7764-95-6- Standard SMILES
C[C@@H](NC(=O)OC(C)(C)C)C(=O)O- InChIKey
QVHJQCGUWFKTSE-RXMQYKEDSA-N- Molecular formula
- C8H15NO4
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.10010796
Names & identifiers
- Preferred name
- BOC-D-alanine
- IUPAC
- (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- BOC-D-Alanine
- Molecular formula
- C8H15NO4
- Molecular weight
- 189.21
Names & synonyms
Boc-D-alanine7764-95-6(2R)-2-{[(tert-butoxy)carbonyl]amino}propanoic acidDTXSID30348467(2R)-2-(((tert-butoxy)carbonyl)amino)propanoic acidRefChem:569763DTXCID60299539616-484-7Boc-D-Ala-OHN-(tert-Butoxycarbonyl)-D-alanineN-Boc-D-alanineN-tert-Butoxycarbonyl-D-alanine
Show more names
BOC-D-ALABOC-D-AAL-OHpha-t-Boc-D-aLBoc-Ala-OH 98%BOC-D-ALANINE-OHBOC-D-AMINO ACIDS
MFCD00063123(R)-2-((tert-Butoxycarbonyl)amino)propanoic acidBoc-(D)-alanineBoc-DAla-OH(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidN-tert-Boc-D-alanineBOC-D-Ala--OH(2R)-2-(tert-butoxycarbonylamino)propanoic acid
Database identifiers
- CAS
7764-95-6- PubChem CID
- 637606
- DTXSID
DTXSID30348467- EC Number
- 616-484-7
- Nikkaji
- J263.658A
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
- 13
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 81 · 81-84 °C
- alpha
- 26 · 26 º (c=2,EtOH)
- Boiling point
- 324.46 °C · 324.46°C (rough estimate)
- Density
- 1.2321 · 1.2321 (rough estimate)
- refractive index
- 26 ° · 26 ° (C=2, AcOH)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform, DMSO, Methanol
- pka
- 4.02 · 4.02±0.10(Predicted)
- form
- Powder
- color
- White
- BRN
- 2048396 · 2048396
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
- InChIKey
- QVHJQCGUWFKTSE-RXMQYKEDSA-N
- SMILES
- C(O)(=O)[C@@H](C)NC(OC(C)(C)C)=O
- CAS DataBase Reference
- 7764 · 7764-95-6(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.
Warning
H315 (60%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (60%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29241990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesN-tert-Boc-D-alanine is an N-Boc-protected form of D-Alanine (A480995). D-Alanine is an amino acid that is commonly found in bacteria, such as Streptococcus faecalis. It is essential for the biosynthesis of peptidoglycan crosslinking sub-units that are used for bacterial cell walls. D-Alanine is also known to cause cytotoxic oxidative stress in brain tumour cells.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd
Related reactions
143 records
Compound notes
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