CAS 40856-59-5 tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate (HCID 688318)

Substructure search Find similar structures

Basic information

CAS: 40856-59-5
Standard SMILES: CC(C)(C)OC(=O)N[C@H]1CCOC1=O
InChIKey: IMWMFJMYEKHYKG-LURJTMIESA-N
Molecular formula: C9H15NO4
Average molar mass: 201.22 g/mol
Monoisotopic mass: 201.10010796

Names & identifiers

Preferred name: tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
IUPAC: tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
English name: (S)-(-)-alpha-(Boc-Amino)-gamma-butyrolactone
Molecular formula: C9H15NO4
Molecular weight: 201.22

Names & synonyms

tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamatetert-butyl N-((3S)-2-oxooxolan-3-yl)carbamateRefChem:895030895-233-540856-59-5Boc-L-Homoserine lactone(s)-(-)-alpha-(boc-amino)-gamma-butyrolactoneMFCD04973958(S)-tert-Butyl (2-oxotetrahydrofuran-3-yl)carbamateBoc-L-Homoserinelactone(S)-N-Boc-3-aminotetrahydrofuran-2-onetert-butyl N-[(3S)-2-oxotetrahydrofuran-3-yl]carbamate

Show more names

Boc-HslBoc-HoMoser lactoneBoc-Homoserine Lactone(S)-Boc-homoserine lactoneBoc-L-homoserine lactone, 98%(R)-2-BOC-AMINO-GAMMA-BUTYROLACTONE(S)-2-BOC-AMINO-GAMMA-BUTYROLACTONE(S)-(-)-a-(Boc-Amino)-g-butyrolactone

Boc-Hse-Lactone(s)-tert-buttert-butyl (S)-(2-oxotetrahydrofuran-3-yl)carbamateSCHEMBL4915249DTXSID40350874IMWMFJMYEKHYKG-LURJTMIESA-NFD1154AKOS015841396

Database identifiers

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 125 · 125-126 °C
Boiling point: 363.7 · 363.7±31.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.21 · 11.21±0.20(Predicted)
Appearance: White to off-white Solid
optical activity: Consistent with structure
InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(12)10-6-4-5-13-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)/t6-/m0/s1
InChIKey: IMWMFJMYEKHYKG-LURJTMIESA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H]1CCOC1=O
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H290
Precautionary statements: 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2932209090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H290
Precautionary statements: P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405

Chemistry & industry

Applications

Uses(S)-(-)-α-(N-t-BOC-Amino)-γ-butyrolactone is used in the preparation of N-acyl homoserine lactones as interbacterial quorum signal modulators as antibacterial agents.

Upstream & downstream products

Upstream raw materials

(S)-3-Boc-Amino-gamma-butyrolactone (S)-(-)-2-(Boc-Amino)-1,4-butanediol

Suppliers94 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

安徽至善新材料有限公司0554-2114112 18118134211 · [email protected]

Related reactions

2 records

New reaction record

HRID 2054541As reactantuspto-grants-2008_02

HRID 2185443As productuspto-grants-2002_06

Compound notes

Loading…