benzyl N-(2-hydroxyethyl)carbamate

HCID 280458CAS 77987-49-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(NCCO)OCc1ccccc1
InChIKey: SAGINAGERRNGGV-UHFFFAOYSA-N
Molecular formula: C10H13NO3
Average molar mass: 195.21 g/mol
Monoisotopic mass: 195.08954328

Names & identifiers

Preferred name: benzyl N-(2-hydroxyethyl)carbamate
IUPAC: benzyl N-(2-hydroxyethyl)carbamate
English name: Benzyl N-(2-hydroxyethyl)carbamate
Molecular formula: C10H13NO3
Molecular weight: 195.22

Names & synonyms

Benzyl N-(2-hydroxyethyl)carbamateDTXSID60299690RefChem:566799DTXCID40250825629-174-177987-49-6Z-GlycinolBenzyl (2-hydroxyethyl)carbamateN-Z-EthanolamineN-(benzyloxycarbonyl)ethanolamine2-(Cbz-amino)-1-ethanolMFCD00191060

Show more names

Cbz-Gly-OLZ-NH-(CH2)2-OHZ-ETHANOLAMINEZ-AMINOETHANOLN-CBZ-GLYCINOL

2-(Cbz-amino)ethanol2-(Carbobenzoxyamino)-1-ethanolbenzyl 2-hydroxyethylcarbamateZ-Gly-olN-(2-Hydroxyethyl)carbamic Acid Benzyl Ester2-(Z-Amino)ethanolN-(2-hydroxyethyl)(phenylmethoxy)carboxamidebenzyl(2-hydroxyethyl)carbamate

Database identifiers

CAS: 77987-49-6
PubChem CID: 280458
DTXSID: DTXSID60299690
ChEMBL: CHEMBL2259791
EC Number: 629-174-1
Nikkaji: J534.096I

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 58 · 58-60 °C (lit.)
Boiling point: 215 °C/15 · 215 °C/15 mmHg (lit.)
Density: 1.1926 · 1.1926 (rough estimate)
refractive index: 1.515 · 1.5150 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 1 % · Soluble in water or 1% acetic acid
pka: 11.8 · 11.80±0.46(Predicted)
form: Powder
color: White
BRN: 2050891 · 2050891
InChI: InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)
InChIKey: SAGINAGERRNGGV-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)NCCO
CAS DataBase Reference: 77987 · 77987-49-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29221985 · 29221985
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29221985
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesN-(Benzyloxycarbonyl)ethanolamine is an intermediate used to prepare alkynylaryladenines as A2A adenosine receptor agonists and effects on hepatic glucose production. It is also used in the synthesis of functionalized N-arylaminoethyl amides as noncovalent inhibitors of cathepsin S.