CAS 192448-07-0

Chemistry, 1 End Use API, 51 Related Intermediates

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Also known as: 192448-07-0, (s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl isobutyrate, [(2s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate, Schembl14316705, Zinc36407670, Akos037647677

Molecular Formula

C₁₆H₂₀F₂O₃

Molecular Weight

298.32 g/mol

InChI Key

JACXDHBRMMEIGY-LBPRGKRZSA-N

1 2D Structure

CAS 192448-07-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate

2.1.2 InChI

InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1

2.1.3 InChI Key

JACXDHBRMMEIGY-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C)C(=O)OCC(CC(=C)C1=C(C=C(C=C1)F)F)CO

2.1.5 Isomeric SMILES

CC(C)C(=O)OC[C@@H](CC(=C)C1=C(C=C(C=C1)F)F)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 192448-07-0

2. (s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-yl Isobutyrate

3. [(2s)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate

4. Schembl14316705

5. Zinc36407670

6. Akos037647677

7. As-74471

8. Cs-0059726

9. W16835

10. (s)-4-(2,4-fluorophenyl)-2-(hydroxy Methyl)pent-4-en-1-yl Isobutyrate

11. (s)-4-(2,4-fluorophenyl)-2-(hydroxymethyl)pent-4-en-1-ylisobutyrate

12. (2s)-2-[2-(2,4-difluorophenyl)prop-2-en-1-yl]-3-hydroxypropyl 2-methylpropanoate

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀F₂O₃
Molecular Weight	298.32 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	298.13805082 g/mol
Monoisotopic Mass	298.13805082 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	357
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

192448-07-0

End Use API

Posaconazole

About the Company

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001....

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001. It came from a subsidiary company of China National Pharmaceutical Industry Company affiliated to China National Pharmaceutical Group (CNPIC). BJ Zhongshuo runs a medicine R&D centre in Beijing Economic-Technological Development Area with over 20 experienced specialists and a batch of advanced equipment for experiment and detection. The centre deals with the R&D for innovated drugs and Generic drugs as well as the optimization and improvement on exiting products. The R&D centre is now able to deal with 10-15 new products per year.

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