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16091-26-2 molecular structure
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3-amino-N-phenylbenzamide

ChemBase ID: 10607
Molecular Formular: C13H12N2O
Molecular Mass: 212.24718
Monoisotopic Mass: 212.09496301
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)Nc1ccccc1)N
Canonical SMILES:
Nc1cccc(c1)C(=O)Nc1ccccc1
InChI:
InChI=1S/C13H12N2O/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,14H2,(H,15,16)
InChIKey:
KPSPULPPMWHXGE-UHFFFAOYSA-N

Cite this record

CBID:10607 http://www.chembase.cn/molecule-10607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-N-phenylbenzamide
IUPAC Traditional name
benzamide, 3-amino-N-phenyl-
Synonyms
3-Aminobenzanilide
N-(3-AMINOPHENYL)BENZAMIDE
m-AMINOBENZANILIDE
CAS Number
16091-26-2
14315-16-3
EC Number
238-257-8
MDL Number
MFCD00017101
PubChem SID
160973914
PubChem CID
84347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.194918  H Acceptors
H Donor LogD (pH = 5.5) 2.2344253 
LogD (pH = 7.4) 2.2361755  Log P 2.2362046 
Molar Refractivity 66.2919 cm3 Polarizability 24.083626 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
124-125°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207454 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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