CAS 118399-28-3 (R)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate (HCID 697924)

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Basic information

CAS: 118399-28-3
Standard SMILES: O=C1C[C@@H](NC(=O)OCc2ccccc2)CO1
InChIKey: BNIBNUOPVTZWRT-SNVBAGLBSA-N
Molecular formula: C12H13NO4
Average molar mass: 235.24 g/mol
Monoisotopic mass: 235.0844579

Names & identifiers

Preferred name: (R)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate
IUPAC: benzyl N-[(3R)-5-oxooxolan-3-yl]carbamate
English name: Benzyl (R)-5-oxotetrahydrofuran-3-ylcarbamate
Molecular formula: C12H13NO4
Molecular weight: 235.24

Names & synonyms

(R)-Benzyl (5-oxotetrahydrofuran-3-yl)carbamate(R)-Benzyl 5-oxotetrahydrofuran-3-ylcarbamateRefChem:407381821-246-2944-412-7118399-28-3Benzyl (R)-5-oxotetrahydrofuran-3-ylcarbamatebenzyl N-[(3R)-5-oxooxolan-3-yl]carbamate(R)-3-(Cbz-amino)-5-oxotetrahydrofuranMFCD09839299(R)-4-(Cbz-amino)-2-oxotetrahydrofuran3(R)-[(Carbobenzyloxy)amino]-gamma-butyrolactone

Show more names

S,β(R)-βR)-Bedaquiline-Pinene-D2,13CR)-6-Bromo-αS)-rel-Bedaquiline-1-naphthalenyl-β-Ethyl-3-methoxy-α-phenyl-3-quinolineethanol-(Carbobenzoxyamino)-&gamma

3(R)-[(Carbobenzyloxy)amino]-?-butyrolactonebenzyl (r)-(5-oxotetrahydrofuran-3-yl)carbamateCarbamic acid, [(3R)-tetrahydro-5-oxo-3-furanyl]-, phenylmethyl esterBenzyl (R)-Tetrahydro-5-oxo-3-furanylcarbamate(R)-beta-(Carbobenzoxyamino)-gamma-butyrolactoneOprea1_012853SCHEMBL382338DTXSID90351331

Database identifiers

CAS: 118399-28-3

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 286

Physicochemical properties

Melting point: 105 to · 105.0 to 109.0 °C
Boiling point: 466.1 · 466.1±44.0 °C(Predicted)
Density: 1.27 · 1.27
storage temp.: 2 · 2-8°C
solubility: Chloroform, Dichloromethane, Ethyl Acetate, Methanol
form: Solid
pka: 10.87 · 10.87±0.20(Predicted)
color: Off-White
optical activity: Consistent with structure
CAS DataBase Reference: 118399 · 118399-28-3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Safety Statements: 24 · 24/25

Safety & regulation

GHS classification

GHS Classification · 6 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 2 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.