CAS
94455 Purity
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94455 Purity
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2-Chloro-8-methyl-7,8-dihydropteridin-6(5H)-one
CAS
944580-73-8
Catalog Number
ACM944580738
Category
Other Products
Molecular Weight
184.5831
Molecular Formula
C6H5ClN4O
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Specification
Synonyms
2-Chloro-7,8-dihydro-5H-pteridin-6-one;2-Chloro-7,8-dihydropteridin-6-(5H)-one 95+%;2-chloro-7,8-dihydropteridine
IUPAC Name
2-chloro-7,8-dihydro-5H-pteridin-6-one
Canonical SMILES
C1C(=O)NC2=CN=C(N=C2N1)Cl
InChI Key
OINQHTVVSZHUSS-UHFFFAOYSA-N
Boiling Point
536.1ºC at 760 mmHg
Flash Point
278ºC
Density
1.497 g/cm³
Exact Mass
184.01500
Hazard Statements
Xi
What is the molecular formula of 2-Chloro-8-methyl-7,8-dihydropteridin-6(5H)-one?
The molecular formula is C7H7ClN4O.
What is the molecular weight of 2-Chloro-8-methyl-7,8-dihydropteridin-6(5H)-one?
The molecular weight is 198.61 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 2-chloro-8-methyl-5,7-dihydropteridin-6-one.
What is the InChI code for the compound?
The InChI code is InChI=1S/C7H7ClN4O/c1-12-3-5(13)10-4-2-9-7(8)11-6(4)12/h2H,3H2,1H3,(H,10,13).
What is the InChIKey for the compound?
The InChIKey is CVRWNGLANPUNMW-UHFFFAOYSA-N.
What is the canonical SMILES representation of the compound?
The canonical SMILES representation is CN1CC(=O)NC2=CN=C(N=C21)Cl.
How many hydrogen bond donor counts are in the compound?
There is 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts are in the compound?
There are 4 hydrogen bond acceptor counts.
How many rotatable bond counts are in the compound?
There are 0 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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