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113398-02-0 molecular structure
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1-methyl-1H-pyrrole-2-carbohydrazide

ChemBase ID: 40725
Molecular Formular: C6H9N3O
Molecular Mass: 139.15516
Monoisotopic Mass: 139.07456192
SMILES and InChIs

SMILES:
c1(C(=O)NN)n(ccc1)C
Canonical SMILES:
NNC(=O)c1cccn1C
InChI:
InChI=1S/C6H9N3O/c1-9-4-2-3-5(9)6(10)8-7/h2-4H,7H2,1H3,(H,8,10)
InChIKey:
JPZLSTHDNAMYND-UHFFFAOYSA-N

Cite this record

CBID:40725 http://www.chembase.cn/molecule-40725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrrole-2-carbohydrazide
IUPAC Traditional name
1-methylpyrrole-2-carbohydrazide
Synonyms
1-Methyl-1H-pyrrole-2-carbohydrazide
CAS Number
113398-02-0
MDL Number
MFCD00141854
PubChem SID
162045488
PubChem CID
2763610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.221234  H Acceptors
H Donor LogD (pH = 5.5) -0.25008476 
LogD (pH = 7.4) -0.2490416  Log P -0.24902828 
Molar Refractivity 39.1535 cm3 Polarizability 14.081314 Å3
Polar Surface Area 60.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124°C expand Show data source
126 - 128 °C expand Show data source
126-128°C expand Show data source
Hydrophobicity(logP)
-0.103 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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