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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
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:C21H37N3O4
  • 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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