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1196154-68-3 molecular structure
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2-amino-7-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

ChemBase ID: 814252
Molecular Formular: C11H12N2O4
Molecular Mass: 236.22398
Monoisotopic Mass: 236.07970687
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CCC(C2)(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES:
OC(=O)C1(N)CCc2c(C1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C11H12N2O4/c12-11(10(14)15)4-3-7-1-2-9(13(16)17)5-8(7)6-11/h1-2,5H,3-4,6,12H2,(H,14,15)
InChIKey:
LPCXZLXFPUUDMO-UHFFFAOYSA-N

Cite this record

CBID:814252 http://www.chembase.cn/molecule-814252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-7-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
IUPAC Traditional name
2-amino-7-nitro-3,4-dihydro-1H-naphthalene-2-carboxylic acid
Synonyms
2-amino-7-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CAS Number
1196154-68-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36407 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 1.3578148  H Acceptors
H Donor LogD (pH = 5.5) -0.68458915 
LogD (pH = 7.4) -0.6868682  Log P -0.6846351 
Molar Refractivity 59.3121 cm3 Polarizability 22.776379 Å3
Polar Surface Area 106.46 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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