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Home> Hot Product Listed S   > STK399393
68-94-0 structure

STK399393

Iupac Name:3,7-dihydropurin-6-one
CAS No.:68-94-0
Molecular Weight:136.114
Molecular Formula:C7H4CLN3O (isomer)
Names and Identifiers
Synonyms

1-(4-amino-6-hydroxypyrimidin-2-yl)piperidine-4-carboxamide 1-(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)-4-piperidinecarboxamide 1-(4-Amino-6-oxo-1,6-dihydropyrimidin-2-yl)-piperidine-4-carboxamide 1-(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxamide 1-(4-Amino-6-oxo-1,6-dihydro-pyrimidin-2-yl)-piperidine-4-carboxylic acid amide AK422143 AKOS003166944 AKOS005581196 BB_SC-7719 BBL031799 mfcd11083009 MOLPORT-006-386-208 MOLPORT-006-814-952 STK650329 ZINC19820070 zx-an015880

Inchi
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChkey
FDGQSTZJBFJUBT-UHFFFAOYSA-N
Canonical Smiles
C1=NC2=C(N1)C(=O)N=CN2
Properties
Melting Point
250℃
Refractive Index
1.902
HS Code
29335990
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 68-94-0 EC: STK399393 ·ECHA C&L Inventory for CAS: CAS: 68-94-0 EC: STK399393
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:136.114g/mol
  • Molecular Formula:C7H4CLN3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.1
  • Exact Mass:136.039
  • Monoisotopic Mass:136.039
  • Complexity:190
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:70.1A^2
  • Heavy Atom Count:10
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAgBlgQFsBbJkACo AQdxdACAgC2XEKABUYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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