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68302-09-0 molecular structure
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2-amino-7-ethyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile

ChemBase ID: 136949
Molecular Formular: C15H11N3O2
Molecular Mass: 265.26674
Monoisotopic Mass: 265.08512661
SMILES and InChIs

SMILES:
CCc1ccc2c(c1)c(=O)c1cc(c(nc1o2)N)C#N
Canonical SMILES:
CCc1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C#N)N
InChI:
InChI=1S/C15H11N3O2/c1-2-8-3-4-12-10(5-8)13(19)11-6-9(7-16)14(17)18-15(11)20-12/h3-6H,2H2,1H3,(H2,17,18)
InChIKey:
IFFWYGUKOXLYBB-UHFFFAOYSA-N

Cite this record

CBID:136949 http://www.chembase.cn/molecule-136949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-7-ethyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carbonitrile
IUPAC Traditional name
2-amino-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
Synonyms
2-Amino-7-ethyl-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carbonitrile
2-氨基-7-乙基-5-氧代-5H-[1]苯并吡喃[2,3-b]吡啶-3-甲腈
CAS Number
68302-09-0
MDL Number
MFCD00191733
PubChem SID
162231216
PubChem CID
619587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
402281 external link Add to cart Please log in.
Data Source Data ID
PubChem 619587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.813253  H Acceptors
H Donor LogD (pH = 5.5) 2.916043 
LogD (pH = 7.4) 2.916043  Log P 2.916043 
Molar Refractivity 75.3506 cm3 Polarizability 27.671272 Å3
Polar Surface Area 89.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C15H11N3O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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