CAS 1235479-61-4

Chemistry, 2 End Use API

Chemistry
2 End Use API

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1 Intermediates

1 Intermediates

Also known as: 1235479-61-4, (1r,5s)-3-ethyl-bicyclo[3.2.0]hept-3-en-6-one, Schembl16107327, Amy11270, Cs-0180949, J3.545.561b

Molecular Formula

C₉H₁₂O

Molecular Weight

136.19 g/mol

InChI Key

QEGONAXSXKFDLY-HTQZYQBOSA-N

1 2D Structure

CAS 1235479-61-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one

2.1.2 InChI

InChI=1S/C9H12O/c1-2-6-3-7-5-9(10)8(7)4-6/h4,7-8H,2-3,5H2,1H3/t7-,8-/m1/s1

2.1.3 InChI Key

QEGONAXSXKFDLY-HTQZYQBOSA-N

2.1.4 Canonical SMILES

CCC1=CC2C(C1)CC2=O

2.1.5 Isomeric SMILES

CCC1=C[C@@H]2[C@H](C1)CC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1235479-61-4

2. (1r,5s)-3-ethyl-bicyclo[3.2.0]hept-3-en-6-one

3. Schembl16107327

4. Amy11270

5. Cs-0180949

6. J3.545.561b

7. (1r,5s)-3-ethylbicyclo-[3.2.0]hept-3-en-6-one

8. (1r,5s)-3-ethylbicyclo[3.2.0]hepta-3-ene-6-one

9. Bicyclo[3.2.0]ept-3-n-6-ne, 3-thyl-, (1r,5s)-

2.3 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O
Molecular Weight	136.19 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	136.088815002 g/mol
Monoisotopic Mass	136.088815002 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	203
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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

1235479-61-4

Intermediate Name

(1R,5S)-3-ethylbicyclo[3.2.0]hept-3...

About the Company

Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzh...

Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzhen Stock Exchange in 2014. Our R&D, manufacturing & operation facilities are located in China, Slovenia, the US, Belgium, Switzerland, Denmark, with more than 6000 employees worldwide. Porton leads the way with its excellent CDMO services, but also supplies APIs & intermediates for the treatment of critical diseases such as HIV/AIDS, diabetes, cancer, & influenza. Our Process Technology Centers & WHO/USFDA/EMA/PDMA/NMPA-inspected Facilities feature state-of-the-art equipment, highly flexible cGMP-compliant production assets.

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