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162104173 molecular structure
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3-(2-bromobutanamido)benzoic acid

ChemBase ID: 72399
Molecular Formular: C11H12BrNO3
Molecular Mass: 286.12188
Monoisotopic Mass: 285.00005525
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(C(=O)O)ccc1)C(Br)CC
Canonical SMILES:
CCC(C(=O)Nc1cccc(c1)C(=O)O)Br
InChI:
InChI=1S/C11H12BrNO3/c1-2-9(12)10(14)13-8-5-3-4-7(6-8)11(15)16/h3-6,9H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey:
KPMZYDGYQPSXIH-UHFFFAOYSA-N

Cite this record

CBID:72399 http://www.chembase.cn/molecule-72399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-bromobutanamido)benzoic acid
IUPAC Traditional name
3-(2-bromobutanamido)benzoic acid
Synonyms
3-[(2-Bromobutanoyl)amino]benzoic acid
PubChem SID
162104173
PubChem CID
62854835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
078023 external link Add to cart Please log in.
Data Source Data ID
PubChem 62854835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9193833  H Acceptors
H Donor LogD (pH = 5.5) 1.095647 
LogD (pH = 7.4) -0.5208047  Log P 2.6826649 
Molar Refractivity 64.9318 cm3 Polarizability 24.065182 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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