Basic information
- CAS
198471-95-3- Standard SMILES
CC(C)(C)OC(=O)N[C@H](CO)Cc1cnc[nH]1- InChIKey
GUCQAQRQOPBPDH-VIFPVBQESA-N- Molecular formula
- C11H19N3O3
- Average molar mass
- 241.29 g/mol
- Monoisotopic mass
- 241.14264148
Names & identifiers
- Preferred name
- tert-butyl N-((2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl)carbamate
- IUPAC
- tert-butyl N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamate
- English name
- Boc-His-OL
- Molecular formula
- C11H19N3O3
- Molecular weight
- 241.29
Names & synonyms
198471-95-3tert-Butyl N-[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]carbamatetert-butyl N-((2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl)carbamateRefChem:894911837-077-2tert-butyl N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]carbamateN-Boc-L-histidinolCHEMBL4937131MFCD00270269EN300-333194tert-butyl (S)-(1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl)carbamatetert-ButylN-[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]carbamate
Show more names
Boc-His-OLBoc-HistidinolCarbamic acid, [(1S)-2-hydroxy-1-(1H-imidazol-4-ylmethyl)ethyl]-, 1,1-dimethylethyl ester (9CI)
Database identifiers
- CAS
198471-95-3
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 87.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Boiling point
- 501.3 · 501.3±45.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- pka
- 11.72 · 11.72±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H303-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P312
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
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P271, P280, P301+P317, 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 CategoriesAcute Tox. 5 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H303-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P312
Chemistry & industry
Suppliers5 total
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
吉尔多肽生物制药（大连市）有限公司021-61263455 13167021076 · [email protected]
上海吉奉生物科技有限公司021-61263377 15023907684 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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