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139058-18-7 molecular structure
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3-bromo-4-(2,2-dimethylpropanamido)benzoic acid

ChemBase ID: 294529
Molecular Formular: C12H14BrNO3
Molecular Mass: 300.14846
Monoisotopic Mass: 299.01570531
SMILES and InChIs

SMILES:
O=C(O)c1ccc(NC(=O)C(C)(C)C)c(Br)c1
Canonical SMILES:
O=C(C(C)(C)C)Nc1ccc(cc1Br)C(=O)O
InChI:
InChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-9-5-4-7(10(15)16)6-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey:
NAOQMMQCVVKTEJ-UHFFFAOYSA-N

Cite this record

CBID:294529 http://www.chembase.cn/molecule-294529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-(2,2-dimethylpropanamido)benzoic acid
IUPAC Traditional name
3-bromo-4-(2,2-dimethylpropanamido)benzoic acid
Synonyms
3-Bromo-4-pivalamidobenzoic acid
CAS Number
139058-18-7
MDL Number
MFCD11113010
PubChem SID
180680060
PubChem CID
15720409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD255488 Please log in.
Data Source Data ID
PubChem 15720409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.033522  H Acceptors
H Donor LogD (pH = 5.5) 1.9595027 
LogD (pH = 7.4) 0.2972993  Log P 3.4368281 
Molar Refractivity 69.5024 cm3 Polarizability 25.962038 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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