3-Carbethoxy-2-piperidone

HCID 97773CAS 3731-16-6
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)C1CCCNC1=O
InChIKey
DUMNOWYWTAYLJN-UHFFFAOYSA-N
Molecular formula
C8H13NO3
Average molar mass
171.19 g/mol
Monoisotopic mass
171.08954328

Names & identifiers

Preferred name
3-Carbethoxy-2-piperidone
IUPAC
ethyl 2-oxopiperidine-3-carboxylate
English name
3-Carbethoxy-2-piperidone
Molecular formula
C8H13NO3
Molecular weight
171.19

Names & synonyms

3-Carbethoxy-2-piperidone3731-16-6Ethyl 2-oxo-3-piperidinecarboxylateNSC-385456HV9GM5YKGDTXSID601312309RefChem:499561DTXCID601742108223-086-3Ethyl 2-oxopiperidine-3-carboxylate3-Ethoxycarbonyl-2-piperidone3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester
Show more names
3-Ethyl-2-piperidinone2-ketonipecot ethyl ester2-oxo-3-piperidinecarboxylate3-CARBOXYLIC ACID-2-PIPERIDINONE2-ketonipecotic acid ethyl ester
MFCD00006038Ethyl 2-piperidone-3-carboxylate2-Oxo-piperidine-3-carboxylic acid ethyl ester3-Carboxylicacid-2-piperidinone ethyl ester3-Carbethoxy piperidone-22-Oxo-3-piperidinecarboxylic Acid Ethyl EsterNSC38545EINECS 223-086-3

Database identifiers

CAS
3731-16-6
PubChem CID
97773
DTXSID
DTXSID601312309
UNII
6HV9GM5YKG
EC Number
223-086-3
Nikkaji
J205.639I

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
55.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

Solubility>25.7 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
80 · 80-82 °C (lit.)
Boiling point
205 · 205-215 °C(Press: 12 Torr)
Density
1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
soluble in Methanol
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 5 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)

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%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29337900
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

Related reactions

22 records
New reaction record

Linked notes

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