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Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate manufacturers and suppliers on PharmaCompass

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Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate
Also known as: Akos033662426, Zinc225696306, Z1913691094, 1808823-02-0
Molecular Formula
C16H15N3O3S
Molecular Weight
329.4  g/mol
InChI Key
KABJBCXRECTLLG-UHFFFAOYSA-N

1 2D Structure

Ethyl 4 - (1-Hydroxy -1 - Methyl Ethyl ) -2-Propyl-Imidazole-5-Carboxylate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
2.1.2 InChI
InChI=1S/C16H15N3O3S/c1-2-9-5-11-10(6-14(21)22-13(11)7-12(9)20)8-23-16-15(17)18-3-4-19-16/h3-7,20H,2,8H2,1H3,(H2,17,18)
2.1.3 InChI Key
KABJBCXRECTLLG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=CC2=C(C=C1O)OC(=O)C=C2CSC3=NC=CN=C3N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Akos033662426

2. Zinc225696306

3. Z1913691094

4. 1808823-02-0

2.3 Create Date
2015-12-11
3 Chemical and Physical Properties
Molecular Weight 329.4 g/mol
Molecular Formula C16H15N3O3S
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass329.08341252 g/mol
Monoisotopic Mass329.08341252 g/mol
Topological Polar Surface Area124 Ų
Heavy Atom Count23
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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