CAS
946409-40-1 Purity
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946409-40-1 Purity
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(6-Methylsulfanyl-pyrimidin-4-yl)acetic acid methyl ester
CAS
946422-10-2
Catalog Number
ACM946422102
Category
Other Products
Molecular Weight
198.242200 [g/mol]
Molecular Formula
C8H10N2O2S
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Specification
Synonyms
(6-Methylsulfanyl-pyrimidin-4-yl)acetic acid methyl ester;6-(Methylthio)-4-pyrimidineacetic acid methyl ester
IUPAC Name
methyl 2-(6-methylsulfanylpyrimidin-4-yl)acetate
Canonical SMILES
COC(=O)CC1=CC(=NC=N1)SC
InChI Key
DRTJHLOLUHCUSC-UHFFFAOYSA-N
Boiling Point
315.2ºC at 760 mmHg
Flash Point
144.428ºC
Density
1.25g/cm³
Exact Mass
198.04600
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C8H10N2O2S.
What is the molecular weight of the compound?
The molecular weight of the compound is 198.24 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is methyl 2-(6-methylsulfanylpyrimidin-4-yl)acetate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C8H10N2O2S/c1-12-8(11)4-6-3-7(13-2)10-5-9-6/h3,5H,4H2,1-2H3.
What is the InChIKey of the compound?
The InChIKey of the compound is DRTJHLOLUHCUSC-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is COC(=O)CC1=CC(=NC=N1)SC.
What is the CAS number of the compound?
The CAS number of the compound is 946422-10-2.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 0.9.
How many hydrogen bond donor count does the compound have?
The compound has 0 hydrogen bond donor count.
How many hydrogen bond acceptor count does the compound have?
The compound has 5 hydrogen bond acceptor count.
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