TERT-BUTYL 4-(3-CHLOROBENZYL)PIPERAZINE-1-CARBOXYLATE structure

3D Mol Similar

TERT-BUTYL 4-(3-CHLOROBENZYL)PIPERAZINE-1-CARBOXYLATE

: Iupac Name：tert-butyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate; CAS No.: 305860-09-7; Molecular Weight：310.822; Modify Date.: 2023-03-01 01:41

Request For Quotation

1. Names and Identifiers

: 1.1 Name; TERT-BUTYL 4-(3-CHLOROBENZYL)PIPERAZINE-1-CARBOXYLATE; 1.2 Synonyms; 1-Piperazinecarboxylic acid, 4-[(3-chlorophenyl)methyl]-, 1,1-dimethylethyl ester 2-Methyl-2-propanyl 4-(3-chlorobenzyl)-1-piperazinecarboxylate 4-(3-chlorobenzyl)-piperazine-1-carboxylic acid tert-butyl ester AC1N8D8J AK498157 AKOS027439450 BG01023344 DTXSID70401863 RBHSRNNKRAPSFN-UHFFFAOYSA-N tert-butyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate ZINC32601831; View all

1.3 CAS No.: 305860-09-7

1.4 CID: 4316940

1.5 Molecular Formula: C16H23ClN2O2 (isomer)

1.6 Inchi: InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3

1.7 InChIkey: RBHSRNNKRAPSFN-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC(=CC=C2)Cl

1.9 Isomers Smiles: CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC(=CC=C2)Cl

2. Properties

2.1 Density: 1.2±0.1 g/cm3 (Predicted)

2.1 Boiling point: 388.5±37.0 °C at 760 mmHg (Predicted)

2.1 Refractive index: 1.548 (Predicted)

2.1 Flash Point: 188.7±26.5 °C (Predicted)

2.1 PSA: 32.78000

2.1 logP: 3.08 (Predicted)

3. Synthesis Route

305860-09-7Total: 2 Synthesis Route

587-04-2 193 Suppliers

57260-71-6 353 Suppliers

305860-09-7

Literatures:
Castelhano, Arlindo; McKibben, Bryan; Steinig, Arno Patent: US2003/229067 A1, 2003 ; Location in patent: Page 31 ; US 20030229067 A1
Yield: ~85%

620-20-2 141 Suppliers

57260-71-6 353 Suppliers

305860-09-7

Literatures:
Bourrain, Sylvie; Collins, Ian; Neduvelil, Joseph G.; Rowley, Michael; Leeson, Paul D.; Patel, Smita; Patel, Shil; Emms, Frances; Marwood, Rosemarie; Chapman, Kerry L.; Fletcher, Alan E.; Showell, Graham A. Bioorganic and Medicinal Chemistry, 1998 , vol. 6, # 10 p. 1731 - 1743
Yield: null

4. Precursor and Product

precursor:

587-04-2

57260-71-6

620-20-2

product :

23145-91-7

5. Computational chemical data

Molecular Weight: 310.822g/mol
Molecular Formula: C₁₆H₂₃ClN₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 3
Exact Mass: 310.1448057
Monoisotopic Mass: 310.1448057
Complexity: 349
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 32.8
Heavy Atom Count: 21
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: AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIAAAAADEbBmCQyCIMABACIAiBCGACCAAAgBQAIiAAIBogIYCKBkxGcIAhghgCIiAcQgAAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

7. Realated Product Infomation

1097834-07-5 benzyl 4-((2-(tert-butoxycarbonylamino)ethyl)(4-chlorobenzyl)carbamoyl)piperazine-1-carboxylate

104069-74-1 (S)-tert-butyl piperazine-3-carboxylate

1381959-73-4 (S)-tert-Butyl 2-(tert-butyl)piperazine-1-carboxylate hydrochloride

956460-41-6 Tert-Butyl 4-amino-4-(4-chlorobenzyl)piperidine-1-carboxylate

1774896-76-2 tert-Butyl 4-amino-4-(3-chlorobenzyl)piperidine-1-carboxylate

1707580-66-2 Tert-Butyl 4-amino-4-(2-chlorobenzyl)piperidine-1-carboxylate

1774896-64-8 tert-butyl 4-(aminomethyl)-4-(3-chlorobenzyl)piperidine-1-carboxylate

Recently Updated : 1566722-26-6 1565025-23-1 1564889-53-7 1566621-11-1 1566247-71-9 1566157-97-8 1566246-39-6 1564860-12-3 1565492-22-9 1566156-49-7