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254762-66-8 molecular structure
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2-amino-2-(2-bromophenyl)acetic acid

ChemBase ID: 116812
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
c1(C(C(=O)O)N)c(Br)cccc1
Canonical SMILES:
OC(=O)C(c1ccccc1Br)N
InChI:
InChI=1S/C8H8BrNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
InChIKey:
PTWAPNNQAOAJDI-UHFFFAOYSA-N

Cite this record

CBID:116812 http://www.chembase.cn/molecule-116812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(2-bromophenyl)acetic acid
IUPAC Traditional name
amino(2-bromophenyl)acetic acid
Synonyms
amino(2-bromophenyl)acetic acid
2-amino-2-(2-bromophenyl)acetic acid
CAS Number
254762-66-8
MDL Number
MFCD02662413
PubChem SID
162101871
PubChem CID
4561836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4561836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9407348  H Acceptors
H Donor LogD (pH = 5.5) -0.70503056 
LogD (pH = 7.4) -0.7274592  Log P -0.7048507 
Molar Refractivity 47.9841 cm3 Polarizability 18.938578 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
Partition Coefficient
-0.81473 expand Show data source
Hydrophobicity(logP)
-0.832 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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