Basic information
- CAS
17791-52-5- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O- InChIKey
AYMLQYFMYHISQO-QMMMGPOBSA-N- Molecular formula
- C11H17N3O4
- Average molar mass
- 255.27 g/mol
- Monoisotopic mass
- 255.12190603
Names & identifiers
- Preferred name
- (tert-Butoxycarbonyl)-L-histidine
- IUPAC
- (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- N-Boc-L-Histidine
- Molecular formula
- C11H17N3O4
- Molecular weight
- 255.27
Names & synonyms
17791-52-5tert-Butyloxycarbonyl-L-histidine(TERT-BUTOXYCARBONYL)-L-HISTIDINEDTXSID80170396RefChem:188257DTXCID4092887241-768-9Boc-His-OHBoc-L-HistidineN-Boc-L-HistidineL-Histidine, N-[(1,1-dimethylethoxy)carbonyl]-MFCD00065576
Show more names
BOC-HISTIDINE(S)-2-((tert-butoxycarbonyl)aMino)-3-(1H-iMidazol-4-yl)propanoic acidNα-Boc-L-histidineNα-(tert-Butoxycarbonyl)-L-histidineBoc-His-OH 99%N-Boc-histidine
Boc-HisBOC-L-HIS-OHNa-Boc-L-histidineN-tert-Butyloxycarbonyl-L-histidineN-(tert-Butoxycarbonyl)-L-histidineNalpha-(tert-Butoxycarbonyl)-L-histidineBoc-His-OH, 99%N-[(1,1-dimethylethoxy)carbonyl]-L-histidine
Database identifiers
- CAS
17791-52-5- PubChem CID
- 87308
- DTXSID
DTXSID80170396- ChEMBL
CHEMBL1222274- UNII
- 42KJ596PVD
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 195 °C · 195 °C (dec.)(lit.)
- alpha
- 25.5 · 25.5 º (C=1, MEOH 25 ºC)
- Boiling point
- 398.5 °C · 398.5°C (rough estimate)
- Density
- 1.2235 · 1.2235 (rough estimate)
- refractive index
- 26 ° · 26 ° (C=1, MeOH)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Sparingly, Heated)
- pka
- 3.56 · 3.56±0.10(Predicted)
- form
- Powder, Crystals and/or Chunks
- color
- White to off-white
- optical activity
- 20 · [α]20/D +26°, c = 1 in methanol
- BRN
- 755289 · 755289
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1
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 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 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 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesNα-Boc-L-histidine is an N-Boc-protected form of L-Histidine (H456010). L-Histidine is an essential amino acid that plays an important role in mitochondrial glutamine transport and has potential of abolishing oxidative stress caused by brain edema.L-Histidine promotes zinc uptake in human erythrocyes and also has potential as an antioxidant therapy for acute mammary inflammation in cattle.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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