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4663-98-3 molecular structure
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pyridine-3,4-dicarboxamide

ChemBase ID: 137343
Molecular Formular: C7H7N3O2
Molecular Mass: 165.14938
Monoisotopic Mass: 165.05382648
SMILES and InChIs

SMILES:
c1cncc(c1C(=O)N)C(=O)N
Canonical SMILES:
NC(=O)c1cnccc1C(=O)N
InChI:
InChI=1S/C7H7N3O2/c8-6(11)4-1-2-10-3-5(4)7(9)12/h1-3H,(H2,8,11)(H2,9,12)
InChIKey:
JYUVRSQEAUFLHD-UHFFFAOYSA-N

Cite this record

CBID:137343 http://www.chembase.cn/molecule-137343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-3,4-dicarboxamide
IUPAC Traditional name
pyridine-3,4-dicarboxamide
Synonyms
Cinchomeronamide
3,4-Pyridinedicarboxamide
CAS Number
4663-98-3
MDL Number
MFCD00013452
PubChem SID
162231606
24859384
PubChem CID
3511863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
328561 external link Add to cart Please log in.
Data Source Data ID
PubChem 3511863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.385297  H Acceptors
H Donor LogD (pH = 5.5) -1.5433849 
LogD (pH = 7.4) -1.5431451  Log P -1.543146 
Molar Refractivity 42.0579 cm3 Polarizability 15.196536 Å3
Polar Surface Area 99.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 °C (dec.)(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
26-37/39 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)
C7H7N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328561 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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