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CAS 155405-80-4

CAS 155405-80-4

Chemistry, 2 End Use API, 19 Related Intermediates

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CAS 155405-80-4

Also known as:

Molecular Formula

C₁₆H₁₆N₄O₃

Molecular Weight

312.32 g/mol

InChI Key

GDEKSBCRJKAARB-UHFFFAOYSA-N

1 2D Structure

CAS 155405-80-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

2.1.2 InChI

InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)

2.1.3 InChI Key

GDEKSBCRJKAARB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N

2.1.5 Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N

2.2 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆N₄O₃
Molecular Weight	312.32 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	312.12224039 g/mol
Monoisotopic Mass	312.12224039 g/mol
Topological Polar Surface Area	110 A^2
Heavy Atom Count	23
Formal Charge	0
Complexity	500
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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Octane Laboratories

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Digital Content

4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimi...

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CAS Number

137281-39-1

End Use API

Pemetrexed

About the Company

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company specializing in the development of innovative processes for the synthesis of a wide range of products. We also undertake custom pharmaceutical services and contract Research Synthesis. We are commited to create better quality of life by being at the forefront of research, manufacturing and marketing of high quality API'S.As a growing organization, we are aware that we can’t achieve our goals singly. We collaborate and work in unison with a large number of reputed and like-minded partners

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