N-(tert-Butoxycarbonyl)-N-methyl-2-aminoethanol

HCID 545700CAS 57561-39-4

Substructure search Find similar structures

Basic information

Standard SMILES: CN(CCO)C(=O)OC(C)(C)C
InChIKey: RFDSJHHLGFFVHD-UHFFFAOYSA-N
Molecular formula: C8H17NO3
Average molar mass: 175.23 g/mol
Monoisotopic mass: 175.1208434

Names & identifiers

Preferred name: N-(tert-Butoxycarbonyl)-N-methyl-2-aminoethanol
IUPAC: tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate
English name: (2-Hydroxyethyl)methylcarbamic acid 1,1-dimethylethyl ester
Molecular formula: C8H17NO3
Molecular weight: 175.23

Names & synonyms

N-(tert-Butoxycarbonyl)-N-methyl-2-aminoethanolRefChem:828693805-204-057561-39-4tert-Butyl (2-hydroxyethyl)(methyl)carbamateN-Boc-N-methyl-aminoethanolN-Boc-N-methylethanolaminetert-butyl N-(2-hydroxyethyl)-N-methylcarbamatetert-Butyl 2-hydroxyethyl(methyl)carbamateMFCD03425857N-(TERT-BUTOXYCARBONYL)-N-METHYLETHANOLAMINE2-(N-BOC-N-METHYLAMINO)ETHANOL

Show more names

N-T-BUTYLOXYCARBONYL-N-METHYL-AMINOETHANOLAKOS 92083Boc-Sar-OLN-Boc-N-methBOC,ME-N-ET-OH

2-(N-Methyl-N-Boc-amino)ethanol(2-HYDROXY-ETHYL)-METHYL-CARBAMIC ACID TERT-BUTYL ESTERBoc,Me-Glycinol(2-HYDROXYETHYL)METHYLCARBAMIC ACID 1,1-DIMETHYLETHYL ESTERDTXSID00337964tert-butyl 2-hydroxyethylmethylcarbamatetert-butyl(2-hydroxyethyl)(methyl)carbamate(2-hydroxyethyl)-methyl-carbamic acid tert-butyl ester

Database identifiers

CAS: 57561-39-4
PubChem CID: 545700
DTXSID: DTXSID00337964
EC Number: 805-204-0
Nikkaji: J2.004.996K

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Boiling point: 120 · 120-126°C 4mm
Density: 1.037 · 1.037±0.06 g/cm3(Predicted)
refractive index: 1.441 to · 1.4410 to 1.4460
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 14.67 · 14.67±0.10(Predicted)
form: Liquid
color: Colorless to pale yellow
Water Solubility: Soluble in diochloromethane. Slightly soluble in water.
InChI: InChI=1S/C8H17NO3/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3
InChIKey: RFDSJHHLGFFVHD-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)N(CCO)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 24 · 24/25
HS Code: 2924297099 · 2924297099

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H301 (92.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (92.7%)

Safety data

hs_code: 2924297099
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesN-Boc-N-methylethanolamine is an substituent in the synthesis of anticancer agent, an orally bioavailable small molecule inhibitor of signal transducer and activator of transcription.