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25900-61-2 molecular structure
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3-amino-N-methylbenzamide

ChemBase ID: 23383
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
C(=O)(c1cc(N)ccc1)NC
Canonical SMILES:
CNC(=O)c1cccc(c1)N
InChI:
InChI=1S/C8H10N2O/c1-10-8(11)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3,(H,10,11)
InChIKey:
PYDQTASEULDNRL-UHFFFAOYSA-N

Cite this record

CBID:23383 http://www.chembase.cn/molecule-23383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-methylbenzamide
IUPAC Traditional name
3-amino-N-methylbenzamide
Synonyms
3-Amino-N-methylbenzamide
CAS Number
25900-61-2
MDL Number
MFCD00070630
PubChem SID
160986690
PubChem CID
676526

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.068751  H Acceptors
H Donor LogD (pH = 5.5) 0.21619773 
LogD (pH = 7.4) 0.21860543  Log P 0.21863621 
Molar Refractivity 44.7335 cm3 Polarizability 16.141188 Å3
Polar Surface Area 55.12 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
Hydrophobicity(logP)
-0.046 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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