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561052-52-6 molecular structure
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1-[amino(3-nitrophenyl)methyl]naphthalen-2-ol

ChemBase ID: 804650
Molecular Formular: C17H14N2O3
Molecular Mass: 294.30466
Monoisotopic Mass: 294.10044232
SMILES and InChIs

SMILES:
c1cc2c(cc1)ccc(c2C(c1cc(ccc1)[N+](=O)[O-])N)O
Canonical SMILES:
Oc1ccc2c(c1C(c1cccc(c1)[N+](=O)[O-])N)cccc2
InChI:
InChI=1S/C17H14N2O3/c18-17(12-5-3-6-13(10-12)19(21)22)16-14-7-2-1-4-11(14)8-9-15(16)20/h1-10,17,20H,18H2
InChIKey:
SLICVRAONQFXJD-UHFFFAOYSA-N

Cite this record

CBID:804650 http://www.chembase.cn/molecule-804650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[amino(3-nitrophenyl)methyl]naphthalen-2-ol
IUPAC Traditional name
1-[amino(3-nitrophenyl)methyl]naphthalen-2-ol
Synonyms
1-[AMINO-(3-NITRO-PHENYL)-METHYL]-NAPHTHALEN-2-OL
CAS Number
561052-52-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21765 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21765 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.000813  H Acceptors
H Donor LogD (pH = 5.5) 0.66433024 
LogD (pH = 7.4) 2.026906  Log P 2.6106956 
Molar Refractivity 83.5658 cm3 Polarizability 33.253567 Å3
Polar Surface Area 89.39 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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