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MFCD00830971 molecular structure
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5-(hex-1-yn-1-yl)pyridine-3-carbohydrazide

ChemBase ID: 74084
Molecular Formular: C12H15N3O
Molecular Mass: 217.267
Monoisotopic Mass: 217.12151212
SMILES and InChIs

SMILES:
n1cc(cc(c1)C#CCCCC)C(=O)NN
Canonical SMILES:
CCCCC#Cc1cncc(c1)C(=O)NN
InChI:
InChI=1S/C12H15N3O/c1-2-3-4-5-6-10-7-11(9-14-8-10)12(16)15-13/h7-9H,2-4,13H2,1H3,(H,15,16)
InChIKey:
IJXSAUYUKUXSHR-UHFFFAOYSA-N

Cite this record

CBID:74084 http://www.chembase.cn/molecule-74084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(hex-1-yn-1-yl)pyridine-3-carbohydrazide
IUPAC Traditional name
5-(hex-1-yn-1-yl)pyridine-3-carbohydrazide
Synonyms
5-Hex-1-yn-ylpyridine-3-carbohydrazide
MDL Number
MFCD00830971
PubChem SID
162039003
PubChem CID
2736515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.075473  H Acceptors
H Donor LogD (pH = 5.5) 1.6299629 
LogD (pH = 7.4) 1.6306992  Log P 1.6307094 
Molar Refractivity 61.9397 cm3 Polarizability 23.630833 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
158-161°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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