CAS 120737-77-1 tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate (HCID 15087789)

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Basic information

CAS: 120737-77-1
Standard SMILES: CC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIKey: ZPDZNQZBTLCTDV-UHFFFAOYSA-N
Molecular formula: C17H26N2O2
Average molar mass: 290.4 g/mol
Monoisotopic mass: 290.19942808

Names & identifiers

Preferred name: tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
IUPAC: tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
English name: 1-Benzyl-4-Boc-piperazine
Molecular formula: C17H26N2O2
Molecular weight: 290.4

Names & synonyms

120737-77-1tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylateDTXSID00568014RefChem:383588DTXCID705187884-BENZYL-2-METHYLPIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER1-Piperazinecarboxylicacid, 2-methyl-4-(phenylmethyl)-, 1,1-dimethylethyl esterTERT-BUTYL-4-BENZYL-2(R)-METHYL-PIPERAZINECARBOXYLATEMFCD03265484SCHEMBL3664002ZPDZNQZBTLCTDV-UHFFFAOYSA-NAB3317

Show more names

BUTTPARK 146\06-234-BENZYL-1-BOC-PIPERAZINE1-Benzyl-4-Boc-piperazine4-Benzyl-1-Boc-2-methylpiperazine,97%4-BENZYL-1-T-BUTOXYCARBONYLPIPERAZINE4-Benzyl-1-Boc-2-Methylpiperazine, 97%TERT-BUTYL 4-BENZYL-1-PIPERAZINECARBOXYLATE4-BENZYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

AKOS005256165AB14249DA-09418CS-0324801AU-004/43508705F334060tert-butyl 4-benzyl-2-methyl-1-piperazinecarboxylatetert-butyl 4-benzyl-2-methyl-piperazine-1-carboxylate

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 32.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 345

Physicochemical properties

Melting point: 71 · 71-73 °C(lit.)
form: solid
InChI: 1S/C17H26N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKey: ZPDZNQZBTLCTDV-UHFFFAOYSA-N
SMILES: N2(CC(N(CC2)C(=O)OC(C)(C)C)C)Cc1ccccc1
UNSPSC Code: 12352108 · 12352108
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids

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 (100%): 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 4 reports by companies from 1 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.