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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

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Chemistry

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Also known as: Schembl7593889, Dtxsid70700580, Ft-0664018

Molecular Formula

C₁₅H₁₇NO₂

Molecular Weight

243.30 g/mol

InChI Key

UHGFRQZECZHVKY-UHFFFAOYSA-N

1 2D Structure

2-Propenoic Acid 3-4-Cyanomethyl-Phenyl 1-1-D

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 3-[4-(cyanomethyl)phenyl]prop-2-enoate

2.1.2 InChI

InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)9-8-12-4-6-13(7-5-12)10-11-16/h4-9H,10H2,1-3H3

2.1.3 InChI Key

UHGFRQZECZHVKY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)C=CC1=CC=C(C=C1)CC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl7593889

2. Dtxsid70700580

3. Ft-0664018

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇NO₂
Molecular Weight	243.30 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	243.125928785 g/mol
Monoisotopic Mass	243.125928785 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	348
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1