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107971-38-0 molecular structure
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phenyl 2-methyl-4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate

ChemBase ID: 813125
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
N1(C(CC(=O)C=C1)C)C(=O)Oc1ccccc1
Canonical SMILES:
CC1CC(=O)C=CN1C(=O)Oc1ccccc1
InChI:
InChI=1S/C13H13NO3/c1-10-9-11(15)7-8-14(10)13(16)17-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKey:
YLUKOINHKLEUIR-UHFFFAOYSA-N

Cite this record

CBID:813125 http://www.chembase.cn/molecule-813125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl 2-methyl-4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate
IUPAC Traditional name
phenyl 2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
Synonyms
PHENYL 3,4-DIHYDRO-2-METHYL-4-OXOPYRIDINE-1(2H)-CARBOXYLATE
CAS Number
107971-38-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34065 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34065 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.45568  H Acceptors
H Donor LogD (pH = 5.5) 2.3096685 
LogD (pH = 7.4) 2.3096685  Log P 2.3096685 
Molar Refractivity 62.7785 cm3 Polarizability 24.208368 Å3
Polar Surface Area 46.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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