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147149-85-7 molecular structure
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6-amino-2-bromo-3-methylbenzoic acid

ChemBase ID: 91422
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
Brc1c(ccc(c1C(=O)O)N)C
Canonical SMILES:
OC(=O)c1c(N)ccc(c1Br)C
InChI:
InChI=1S/C8H8BrNO2/c1-4-2-3-5(10)6(7(4)9)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey:
DESUDZIADGQZIJ-UHFFFAOYSA-N

Cite this record

CBID:91422 http://www.chembase.cn/molecule-91422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-bromo-3-methylbenzoic acid
IUPAC Traditional name
6-amino-2-bromo-3-methylbenzoic acid
Synonyms
2-Amino-6-bromo-5-methylbenzoic acid
CAS Number
147149-85-7
MDL Number
MFCD01872212
PubChem SID
162078121
PubChem CID
611622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 611622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4639109  H Acceptors
H Donor LogD (pH = 5.5) 1.1605526 
LogD (pH = 7.4) -0.45057347  Log P 2.2643878 
Molar Refractivity 50.6786 cm3 Polarizability 18.508446 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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