tert-Butyl (2R)-2-methylpiperazine-1-carboxylate

HCID 10262201CAS 170033-47-3

Substructure search Find similar structures

Basic information

Standard SMILES: C[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIKey: DATRVIMZZZVHMP-MRVPVSSYSA-N
Molecular formula: C10H20N2O2
Average molar mass: 200.28 g/mol
Monoisotopic mass: 200.15247789

Names & identifiers

Preferred name: tert-Butyl (2R)-2-methylpiperazine-1-carboxylate
IUPAC: tert-butyl (2R)-2-methylpiperazine-1-carboxylate
English name: (R)-1-N-Boc-2-methylpiperazine
Molecular formula: C10H20N2O2
Molecular weight: 200.28

Names & synonyms

170033-47-3tert-butyl (2R)-2-methylpiperazine-1-carboxylateDTXSID90437487RefChem:382957DTXCID60388311640-907-4(R)-1-N-Boc-2-methylpiperazine(R)-1-Boc-2-Methylpiperazine(R)-tert-butyl 2-methylpiperazine-1-carboxylate(R)-1-BOC-2-METHYL-PIPERAZINE(r)-n-boc-2-methylpiperazine(R)-1-N-Boc-2-methyl piperazine

Show more names

(R)-2-METHYL-1-BOC-PIPERAZINE(N)-1-N-Boc-2-methyl-piperazine(R)-1-N-Boc-2-Methyl piperazine ,98%(2R)-2-Methylpiperazine, N1-BOC protectedTert-Butyl2(R)-methylpiperazine-1-carboxylate

MFCD018621201-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (2R)-tert-butyl (R)-2-methylpiperazine-1-carboxylate(R)-1-boc-methylpiperazine(R)-Boc-2-methylpiperazineSCHEMBL103217(R)-1-N-Boc-2-methyl pipera(R)-2-methyl-piperazine-1-carboxylic acid tert-butyl ester

Database identifiers

CAS: 170033-47-3
PubChem CID: 10262201
DTXSID: DTXSID90437487
EC Number: 640-907-4
Nikkaji: J674.085E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 34 · 34-36 °C
Boiling point: 268.7 · 268.7±15.0 °C(Predicted)
Density: 0.997 · 0.997±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 8.49 · 8.49±0.40(Predicted)
color: White crrystalline
InChI: InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m1/s1
InChIKey: DATRVIMZZZVHMP-MRVPVSSYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCNC[C@H]1C
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
RIDADR: 3077 · UN3077
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Safety data

ridadr: UN3077
hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
Hazard statements: H302-H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Applications

Uses(R)-1-Boc-2-methylpiperazine is a reagent in the synthesis of potent and bioavailable inhibitors of Na+/H+ enxchanger type 3 used in the treatment of sleep apneas.