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864866-77-3 molecular structure
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2-amino-4-bromo-N-methylbenzamide

ChemBase ID: 814532
Molecular Formular: C8H9BrN2O
Molecular Mass: 229.07386
Monoisotopic Mass: 227.98982492
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Br)N)C(=O)NC
Canonical SMILES:
CNC(=O)c1ccc(cc1N)Br
InChI:
InChI=1S/C8H9BrN2O/c1-11-8(12)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey:
SHWRCCKZTLSLQX-UHFFFAOYSA-N

Cite this record

CBID:814532 http://www.chembase.cn/molecule-814532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-bromo-N-methylbenzamide
IUPAC Traditional name
2-amino-4-bromo-N-methylbenzamide
Synonyms
2-amino-4-bromo-N-methylbenzamide
CAS Number
864866-77-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36718 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36718 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.102134  H Acceptors
H Donor LogD (pH = 5.5) 1.6372371 
LogD (pH = 7.4) 1.6373869  Log P 1.6373888 
Molar Refractivity 52.3563 cm3 Polarizability 19.027205 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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