ETHYL 1-AZABICYCLO[2.2.1]HEPTANE-4-CARBOXYLATE structure

3D Mol Similar

ETHYL 1-AZABICYCLO[2.2.1]HEPTANE-4-CARBOXYLATE

: Iupac Name：ethyl 1-azabicyclo[2.2.1]heptane-4-carboxylate; CAS No.: 119102-24-8; Molecular Weight：169.22; Modify Date.: 2022-11-24 23:50

Request For Quotation

1. Names and Identifiers

: 1.1 Name; ETHYL 1-AZABICYCLO[2.2.1]HEPTANE-4-CARBOXYLATE; 1.2 Synonyms; 1-Azabicyclo[2.2.1]heptane-4-carboxylic acid ethyl ester ETHYL 1-AZABICYCLO[2.2.1]HEPTANE-4-CARBOXYLATE Ethyl 1-azabicyclo[2.2.1]heptane-4-carboxylate hydrobromide

1.3 CAS No.: 119102-24-8

1.4 CID: 15663604

1.5 Molecular Formula: C9H15NO2 (isomer)

1.6 Inchi: InChI=1S/C9H15NO2/c1-2-12-8(11)9-3-5-10(7-9)6-4-9/h2-7H2,1H3

1.7 InChIkey: CPHZSWAWMNOQJI-UHFFFAOYSA-N

1.8 Canonical Smiles: CCOC(=O)C12CCN(C1)CC2

1.9 Isomers Smiles: CCOC(=O)C12CCN(C1)CC2

2. Properties

2.1 Density: 1.1±0.1 g/cm3

2.1 Boiling point: 211.4±23.0 °C at 760 mmHg

2.1 Refractive index: 1.515

2.1 Flash Point: 79.1±13.5 °C

2.1 Precise Quality: 169.11000

2.1 PSA: 29.54000

2.1 logP: 0.58320

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

119102-24-8Total: 3 Synthesis Route

17012-21-4 62 Suppliers

119102-24-8 1 Suppliers

Literatures:
Orlek; Wadsworth; Wyman; King Tetrahedron Letters, 1991 , vol. 32, # 9 p. 1245 - 1246
Yield: null

119102-91-9

119102-24-8 1 Suppliers

Literatures:
Orlek; Wadsworth; Wyman; King Tetrahedron Letters, 1991 , vol. 32, # 9 p. 1245 - 1246
Yield: null

119102-90-8 4 Suppliers

119102-24-8 1 Suppliers

Literatures:
Orlek; Wadsworth; Wyman; King Tetrahedron Letters, 1991 , vol. 32, # 9 p. 1245 - 1246
Yield: null

5. Precursor and Product

precursor:

17012-21-4

119102-90-8

119102-91-9

product :

119103-03-6

119103-16-1

133366-28-6

6. Computational chemical data

Molecular Weight: 169.22g/mol
Molecular Formula: C₉H₁₅NO₂
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 169.110278721
Monoisotopic Mass: 169.110278721
Complexity: 195
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 29.5
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAWLAAAAsAAAAAAAAAAAAAAAAHgAAAAAADgDhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAAAABoAgAAGAAAGAACAAAA0AAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==