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845884-82-4 molecular structure
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3-amino-4-methylbenzohydrazide

ChemBase ID: 42738
Molecular Formular: C8H11N3O
Molecular Mass: 165.19244
Monoisotopic Mass: 165.09021199
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)N)NN
Canonical SMILES:
NNC(=O)c1ccc(c(c1)N)C
InChI:
InChI=1S/C8H11N3O/c1-5-2-3-6(4-7(5)9)8(12)11-10/h2-4H,9-10H2,1H3,(H,11,12)
InChIKey:
XISBRWPIGCIUOE-UHFFFAOYSA-N

Cite this record

CBID:42738 http://www.chembase.cn/molecule-42738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-methylbenzohydrazide
IUPAC Traditional name
3-amino-4-methylbenzohydrazide
Synonyms
3-Amino-4-methylbenzenecarbohydrazide
3-Amino-4-methylbenzoic acid hydrazide
CAS Number
845884-82-4
MDL Number
MFCD08276933
PubChem SID
162047501
PubChem CID
18526056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.826125  H Acceptors
H Donor LogD (pH = 5.5) 0.20933694 
LogD (pH = 7.4) 0.21187343  Log P 0.21190585 
Molar Refractivity 49.3621 cm3 Polarizability 17.49428 Å3
Polar Surface Area 81.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128 - 130 °C expand Show data source
128-130°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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