3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl-

HCID 69708

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 702-96-5
Standard SMILES: CC1(C)CC(C(N)=O)C(C)(C)N1
InChIKey: POAGFQOGFRYOFM-UHFFFAOYSA-N
Molecular formula: C9H18N2O
Average molar mass: 170.25 g/mol
Monoisotopic mass: 170.1419132

Names & identifiers

Preferred name: 3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl-
IUPAC: 2,2,5,5-tetramethylpyrrolidine-3-carboxamide
English name: 2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide
Molecular formula: C9H18N2O
Molecular weight: 170.25

Names & synonyms

2,2,5,5-Tetramethylpyrrolidine-3-carboxamide702-96-52,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl-EINECS 211-871-3DTXSID40883556RefChem:505252DTXCID001023077211-871-3MFCD00014492Oprea1_622923SCHEMBL1363759

Show more names

2,2,5,5-Tetramethyl-3-prolinamide3-CarbaMoyl-2,2,5,5-tetraMethylpyrrolidine2,2,5,5-tetramethyl-3-pyrrolidinecarboxamid3-AMinocarbonyl-2,2,5,5-tetraMethylpyrrolidine2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide,97+%2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide, 95+%2,2,5,5-TETRAMETHYL-PYRROLIDINE-3-CARBOXYLIC ACID AMIDE

HMS1664J18CCG-55664GEO-02278STK530471AKOS005255584GS-0670SY4094153-Carbamoyl-2,2,5,5-tetramethylpyrroline

Database identifiers

CAS: 702-96-5
PubChem CID: 69708
DTXSID: DTXSID40883556
EC Number: 211-871-3
Nikkaji: J193.070B

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 209

Physicochemical properties

Melting point: 128 · 128-131 °C (lit.)
Boiling point: 299.91 °C · 299.91°C (rough estimate)
Density: 1.0114 · 1.0114 (rough estimate)
refractive index: 1.479 · 1.4790 (estimate)
solubility: soluble in Acetone, Chloroform, Dichloromethane, Ethyl Acetate, Methanol
pka: 16.52 · 16.52±0.60(Predicted)
form: Solid
color: Off-White
InChI: 1S/C9H18N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h6,11H,5H2,1-4H3,(H2,10,12)
InChIKey: POAGFQOGFRYOFM-UHFFFAOYSA-N
SMILES: CC1(C)CC(C(N)=O)C(C)(C)N1
CAS DataBase Reference: 702 · 702-96-5(CAS DataBase Reference)
EPA Substance Registry System: 3 · 3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl- (702-96-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-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 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 39 reports by companies from 2 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
tsca: TSCA listed
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
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-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl-: INACTIVE

Applications · 3 items

Uses2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide (cas# 702-96-5) is a compound useful in organic synthesis.

Uses2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide may be used in the synthesis of its nitroxide, 3-carbamoyl-2,2,5,5-tetramethyl-1-pyrrolidinyloxy free radical.

General Description2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide (2,2,5,5-Tetramethylpyrrolidine-3-carboxamide) is a carboxamide of hydrogenated pyrrole derivative. Its synthesis by the hydrogenation of 2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide has been reported. The antiarrhythmic activity of some of the derivatives of 2,2,5,5-tetramethylpyrrolidine-3-carboxamide has been evaluated.