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1196153-42-0 molecular structure
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2-amino-7-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

ChemBase ID: 814251
Molecular Formular: C11H12FNO2
Molecular Mass: 209.2168832
Monoisotopic Mass: 209.08520685
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CCC(C2)(C(=O)O)N)F
Canonical SMILES:
NC1(Cc2cc(F)ccc2CC1)C(=O)O
InChI:
InChI=1S/C11H12FNO2/c12-9-2-1-7-3-4-11(13,10(14)15)6-8(7)5-9/h1-2,5H,3-4,6,13H2,(H,14,15)
InChIKey:
ATVBMMPHXHNZJD-UHFFFAOYSA-N

Cite this record

CBID:814251 http://www.chembase.cn/molecule-814251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-7-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
IUPAC Traditional name
2-amino-7-fluoro-3,4-dihydro-1H-naphthalene-2-carboxylic acid
Synonyms
2-amino-7-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CAS Number
1196153-42-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36406 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8908478  H Acceptors
H Donor LogD (pH = 5.5) -0.48185453 
LogD (pH = 7.4) -0.483845  Log P -0.48185134 
Molar Refractivity 53.208 cm3 Polarizability 20.542395 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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