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CAS 439089-27-7

CAS 439089-27-7

Chemistry, 1 End Use API

Chemistry
1 End Use API

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CAS 439089-27-7

Also known as: 439089-27-7, Starbld0026671, Schembl5266170, Mfcd32876870, Sy278363, Cs-0111603

Molecular Formula

C₁₈H₂₆BrNO₂S

Molecular Weight

400.4 g/mol

InChI Key

CHCFGPRRAXOABR-UHFFFAOYSA-N

1 2D Structure

CAS 439089-27-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromo-3,3-dibutyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

2.1.2 InChI

InChI=1S/C18H26BrNO2S/c1-4-6-8-18(9-7-5-2)12-23-16-11-15(22-3)13(19)10-14(16)20-17(18)21/h10-11H,4-9,12H2,1-3H3,(H,20,21)

2.1.3 InChI Key

CHCFGPRRAXOABR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1(CSC2=CC(=C(C=C2NC1=O)Br)OC)CCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 439089-27-7

2. Starbld0026671

3. Schembl5266170

4. Mfcd32876870

5. Sy278363

6. Cs-0111603

7. F73241

8. 7-bromo-3,3-dibutyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆BrNO₂S
Molecular Weight	400.4 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.6
Heavy Atom Count	23
Formal Charge	0
Complexity	385
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

439089-27-7

Intermediate Name

7-bromo-3,3-dibutyl-8-methoxy-2,3-d...

About the Company

Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive r...

Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive range of services from custom synthesis to the trade of innovative chemicals, intermediates, nutraceuticals, and excipients. Recognizing the evolving landscape of the chemical industry, Scinva focuses on the development, sourcing, and commercialization of novel products. The company aims to explore new areas and address niche markets, providing superior solutions and enhancing productivity throughout the product development cycle for its partners.

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