Basic information
- CAS
4138-26-5- Standard SMILES
NC(=O)C1CCCNC1- InChIKey
BVOCPVIXARZNQN-UHFFFAOYSA-N- Molecular formula
- C6H12N2O
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.094963
Overview
Nipecotamide is the amide resulting from the formal condensation of nipecotic acid with ammonia.
Names & identifiers
- Preferred name
- 3-Piperidinecarboxamide
- IUPAC
- piperidine-3-carboxamide
- English name
- Nipecotamide
- Molecular formula
- C6H12N2O
- Molecular weight
- 128.17
Names & synonyms
Nipecotamide4138-26-53-PiperidinecarboxamideNipecotic acid amideCHEBI:60116DTXSID601313721RefChem:854195DTXCID20893794223-962-5Piperidine-3-carboxamideMFCD00005993NSC523303
Show more names
Nipecotamide>Nipecotamide,95%Nipecotamide,97%TIMTEC-BB SBB0042393-CarbamoylpiperidineNipecotaMide, 95% 5GR
HEXAHYDRONICOTINAMIDEPiperidin-3-carboxylic amideSMR000059034MLS000056354HMS2235A10PB19847PS-36993-PIPERIDINECARBOXAMIDE HYDROCHLORIDE
Database identifiers
- CAS
4138-26-5- PubChem CID
- 92980
- DTXSID
DTXSID601313721- ChEMBL
CHEMBL1546193- ChEBI
CHEBI:60116- EC Number
- 223-962-5
- Nikkaji
- J208.768E
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Solubility>19.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 103 · 103-106 °C(lit.)
- Boiling point
- 237.61 °C · 237.61°C (rough estimate)
- Density
- 1.0754 · 1.0754 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 16.5 · 16.50±0.20(Predicted)
- form
- Crystalline Powder
- color
- Yellow
- InChI
- InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)
- InChIKey
- BVOCPVIXARZNQN-UHFFFAOYSA-N
- SMILES
- N1CCCC(C(N)=O)C1
- CAS DataBase Reference
- 4138 · 4138-26-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-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 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- 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-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for synthesis of:• ;DPP-4 inhibitors1• ;IKKβ inhibitors2• ;Spiroimidazolidinone NPC1L1 inhibitors3• ;Sulfamides4• ;Phosphodiesterase 5 inhibtors5• ;Anti-HIV agents6
UsesNipecotamide, is a budiling blcok used in the sythnesis of various compounds, such as DPP-4 inhibitors, IKKβ inhibitors, piroimidazolidinone NPC1L1 inhibitors, and Anti-HIV agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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INTATRADE GmbH+49 3493/605464 · [email protected]
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AN PharmaTech Co Ltd86(21)68097365 · [email protected]
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Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
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Additional notes
DefinitionChEBI: The amide resulting from the formal condensation of nipecotic acid with ammonia.
Related reactions
52 records
Compound notes
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