Butanamide, 2-chloro-N-methyl-3-oxo-

HCID 20065
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Basic information

CAS
4116-10-3
Standard SMILES
CNC(=O)C(Cl)C(C)=O
InChIKey
XIWMZCRVSYHMER-UHFFFAOYSA-N
Molecular formula
C5H8ClNO2
Average molar mass
149.57 g/mol
Monoisotopic mass
149.02435618

Names & identifiers

Preferred name
Butanamide, 2-chloro-N-methyl-3-oxo-
IUPAC
2-chloro-N-methyl-3-oxobutanamide
English name
2-Chloro-N-methylacetoacetamide
Molecular formula
C5H8ClNO2
Molecular weight
149.58

Names & synonyms

2-CHLORO-N-METHYL-3-OXOBUTANAMIDE4116-10-32-Chloro-N-methylacetoacetamideN-Methyl-2-chloroacetoacetamideButanamide, 2-chloro-N-methyl-3-oxo-BRN 2075916Acetoacetamide, 2-chloro-N-ethyl-EINECS 223-907-5alpha-Chloroacetoacetic acid monoethylamidealpha-Chloracetessigsaeureaethylamid [German]DTXSID70884036alpha-Chloracetessigsaeureaethylamid
Show more names
1-Chloroacetoacetomethylamine2-chloro-n-ethyl-acetoacetamidA-ChloroAcetoN-Methylacetamideα-chloro aceto N-methylacetamideN-Methyl-2-chloro-3-oxobutanamide2-chloro-3-keto-N-methyl-butyramide
RefChem:121990DTXCID0010235082-Chloro-N-methyl-3-oxobutyramide2-Chloro-N-methyl-3-oxo-butanamideSCHEMBL2446904a-chloro-N-methyl-acetoacetamideN-methyl-alpha-chloracetoacetamideSBB042489

Database identifiers

CAS
4116-10-3
PubChem CID
20065
DTXSID
DTXSID70884036
EC Number
223-907-5
Nikkaji
J43.147H

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
46.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
9

Physicochemical properties

Melting point
78 · 78-80 °C
Boiling point
284.1 · 284.1±30.0 °C(Predicted)
Density
1.2253 · 1.2253 (rough estimate)
refractive index
1.55 · 1.5500 (estimate)
pka
10.01 · 10.01±0.46(Predicted)
EPA Substance Registry System
2 · 2-Chloro-N-methyl-3-oxobutanamide (4116-10-3)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Butanamide, 2-chloro-N-methyl-3-oxo-
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca
TSCA listed
rtecs
AK3910000
ridadr
2923
Toxicity
mouse,LD50,oral,750mg/kg (750mg/kg),LUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: ANTIPSYCHOTIC,Archiv fuer Toxikologie. Vol. 18, Pg. 316, 1960.
risk_code
22-24-37/38-41-43
Signal word
Danger

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanamide, 2-chloro-N-methyl-3-oxo-: ACTIVE
Applications · 1 item

Uses2-Chloro-N-methyl-3-oxo-butanamide is used in the preparation of piperidinylmethyl (thiazolyl)phenylcarbamates which are useful as M3 muscarinic acetylcholine receptor antagonists for the treatment of chronic obstructive lung diseases, chronic bronchitis, asthma, and other disease.

Upstream & downstream products

Suppliers6 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
湖北万业众诚化学试剂有限责任公司18671296875 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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