Maisuriya Pharma Solutions

[3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate

Chemistry, 1 End Use API, 5 Related Intermediates

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Also known as: [3-(2-cyanoacetyl)phenyl] diethyl phosphate, Beta-ketonitrile 5h, Chembl226711, Bdbm16190, Zinc14960889, Phosphoric acid, 3-(cyanoacetyl)phenyl diethyl ester

Molecular Formula

C₁₃H₁₆NO₅P

Molecular Weight

297.24 g/mol

InChI Key

QAKLCHHPNCSIJW-UHFFFAOYSA-N

1 2D Structure

[3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2-cyanoacetyl)phenyl] diethyl phosphate

2.1.2 InChI

InChI=1S/C13H16NO5P/c1-3-17-20(16,18-4-2)19-12-7-5-6-11(10-12)13(15)8-9-14/h5-7,10H,3-4,8H2,1-2H3

2.1.3 InChI Key

QAKLCHHPNCSIJW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOP(=O)(OCC)OC1=CC=CC(=C1)C(=O)CC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. [3-(2-cyanoacetyl)phenyl] Diethyl Phosphate

2. Beta-ketonitrile 5h

3. Chembl226711

4. Bdbm16190

5. Zinc14960889

6. Phosphoric Acid, 3-(cyanoacetyl)phenyl Diethyl Ester

2.3 Create Date

2007-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆NO₅P
Molecular Weight	297.24 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	297.07660961 g/mol
Monoisotopic Mass	297.07660961 g/mol
Topological Polar Surface Area	85.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	406
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

108-86-1

End Use API

Maisuriya Pharma Solutions is a research-driven & technology-oriented company. Continuous innovations & i...

Maisuriya Pharma Solutions is a research-driven & technology-oriented company. Continuous innovations & improvement are the lifeblood of our business. Our major focus is to offer pharmaceutical solutions globally. Our core expertise: Development of processes and production of complex molecules for Lifesciences and Specialty Chemicals markets. We are committed to providing customers with products fulfilling customers’ needs and expectations. Maisuriya Pharma Solutions ensures Safety and Reliability with respect to regulations (sustainable development, ISO, GMP), and guarantees total confidentiality.

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