Basic information
- CAS
278788-66-2- Standard SMILES
CC(C)(C)OC(=O)N1CCN[C@@H](CO)C1- InChIKey
NSILYQWHARROMG-MRVPVSSYSA-N- Molecular formula
- C10H20N2O3
- Average molar mass
- 216.28 g/mol
- Monoisotopic mass
- 216.1473925
Names & identifiers
- Preferred name
- tert-Butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
- IUPAC
- tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate
- English name
- (R)-1-BOC-3-(Hydroxymethyl)piperazine
- Molecular formula
- C10H20N2O3
- Molecular weight
- 216.28
Names & synonyms
278788-66-2tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylateDTXSID40647473RefChem:383009DTXCID90598224676-049-2(R)-1-Boc-3-hydroxymethyl-piperazine(r)-tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate(r)-1-boc-3-(hydroxymethyl)piperazine(R)-4-N-Boc-2-hydroxymethyl-piperazinetert-Butyl (3R)-3-(hydroxymethyl)-1-piperazinecarboxylate(R)-1-Boc-3-hydroxymethylpiperazine
Show more names
H57159(3R)-3-(hydroxymethyLPIPERAZINE-1-CARBOXYLIC(R)-4-N-Boc-2-hydroxyMeth...(3R)-3-(Hydroxymethyl)piperazine(R)-4-Boc-2-hydroxymethyl-piperazine
MFCD05863888(R)-3-Hydroxymethyl-piperazine-1-carboxylic acid tert-butyl estertert-butyl (R)-3-(hydroxymethyl)piperazine-1-carboxylate(R)-3-HydroxymSCHEMBL994990orb3031690NSILYQWHARROMG-MRVPVSSYSA-NCS-D0659
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 68 · 68-70°C
- Boiling point
- 322.9 · 322.9±22.0 °C(Predicted)
- Density
- 1.085 · 1.085±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.97 · 14.97±0.10(Predicted)
- color
- White to Off-White
- optical activity
- Consistent with structure
- InChI
- InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m1/s1
- InChIKey
- NSILYQWHARROMG-MRVPVSSYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCN[C@@H](CO)C1
- CAS DataBase Reference
- 278788 · 278788-66-2(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
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
H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (60%)
Safety data
- ridadr
- UN3259
- hs_code
- 2933599590
- risk_code
- 41-52
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 26-39
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301+H311+H331-H315-H319
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Chemistry & industry
Applications
Uses(R)-1-Boc-3-hydroxymethylpiperazine is a used as a building block for the preparation of PI3K inhibitors for rheumatoid arthritis treatment,benzoxaborole derivatives as antimalarial agents and anti-tuberculosis agents.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
宁波亿诺化学品有限公司
Related reactions
29 records
Compound notes
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