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365553-86-2 molecular structure
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2-amino-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

ChemBase ID: 814248
Molecular Formular: C11H12BrNO2
Molecular Mass: 270.12248
Monoisotopic Mass: 269.00514063
SMILES and InChIs

SMILES:
c1cc2c(c(c1)Br)CCC(C2)(C(=O)O)N
Canonical SMILES:
OC(=O)C1(N)CCc2c(C1)cccc2Br
InChI:
InChI=1S/C11H12BrNO2/c12-9-3-1-2-7-6-11(13,10(14)15)5-4-8(7)9/h1-3H,4-6,13H2,(H,14,15)
InChIKey:
VZKGHJWZNXLHGL-UHFFFAOYSA-N

Cite this record

CBID:814248 http://www.chembase.cn/molecule-814248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
IUPAC Traditional name
2-amino-5-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
Synonyms
2-amino-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CAS Number
365553-86-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36403 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36403 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2861199  H Acceptors
H Donor LogD (pH = 5.5) 0.14417754 
LogD (pH = 7.4) 0.14220132  Log P 0.14414737 
Molar Refractivity 60.6144 cm3 Polarizability 23.673819 Å3
Polar Surface Area 63.32 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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