CAS 83863-68-7

Chemistry, 1 End Use API, 2 Related Intermediates

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Also known as: 83863-68-7, Einecs 281-133-3, Einecs 281-243-1, Trans-(1)-3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid, 83898-34-4, Dtxsid401003984

Molecular Formula

C₂₀H₂₃NO₄S

Molecular Weight

373.5 g/mol

InChI Key

VKTWPLWQOOMXID-JXFKEZNVSA-N

1 2D Structure

CAS 83863-68-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C20H23NO4S/c1-15-8-10-18(11-9-15)26(24,25)21-13-12-20(19(22)23,16(2)14-21)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,22,23)/t16-,20-/m0/s1

2.1.3 InChI Key

VKTWPLWQOOMXID-JXFKEZNVSA-N

2.1.4 Canonical SMILES

CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C

2.1.5 Isomeric SMILES

C[C@H]1CN(CC[C@]1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83863-68-7

2. Einecs 281-133-3

3. Einecs 281-243-1

4. Trans-(1)-3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic Acid

5. 83898-34-4

6. Dtxsid401003984

7. 3-methyl-1-(4-methylbenzene-1-sulfonyl)-4-phenylpiperidine-4-carboxylic Acid

8. 3alpha-methyl-1-[(4-methylphenyl)sulfonyl]-4alpha-phenyl-4beta-piperidinecarboxylic Acid

9. Trans-(+-)-3-methyl-4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic Acid

2.3 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃NO₄S
Molecular Weight	373.5 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.1
Heavy Atom Count	26
Formal Charge	0
Complexity	600
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

26831-90-3

End Use API

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufactur...

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufacture of high-quality Active Pharmaceutical Ingredients (APIs), Intermediates, and Speciality Chemicals. Since our inception in 1975, we have grown to become world leaders in the area of xanthine chemistry. They specialize in manufacturing APIs such as Linagliptin, Pentoxifylline, Theobromine, Doxofylline, Caffeine, Pamabrom, and others.

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