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MOLPORT-009-284-012 structure

MOLPORT-009-284-012 structure

MOLPORT-009-284-012

Iupac Name：2-amino-3,5-dihydropteridine-4,6-dione

CAS No.：119-44-8

Molecular Weight：179.1362

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1. Names and Identifiers

1.1 Name: MOLPORT-009-284-012
1.2 Synonyms: MCULE-8169820601 n-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}benzamide T6896202 Z356723588 ZINC45897105

1.3 CAS No.: 119-44-8

1.4 CID: 135403800

1.5 Molecular Formula: C₂₁H₃₇N₃O₄ (isomer)

1.6 Inchi: InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)

1.7 InChkey: VURKRJGMSKJIQX-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=NC2=C(C(=O)NC(=N2)N)NC1=O

1.9 Isomers Smiles: C1=NC2=C(C(=O)NC(=N2)N)NC1=O

2. Properties

3.1 Melting point: 410 C

3.1 Refractive index: 1.992

3.1 Precise Quality: 179.04400

3.1 PSA: 117.52000

3.1 logP: -0.83020

3. Safety and Handling

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-37/39

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data

Molecular Weight：179.1362g/mol
Molecular Formula：C_₂₁H_₃₇N_₃O_₄
Compound Is Canonicalized：True
XLogP3-AA：_2.1
Exact Mass：179.04432442
Monoisotopic Mass：179.04432442
Complexity：392
Rotatable Bond Count：0
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：109
Heavy Atom Count：13
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Refractive index

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

6.Synthesis Route

7.Computational chemical data

8.Recommended Suppliers