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736173-14-1 molecular structure
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2-[amino(3-nitrophenyl)methyl]naphthalen-1-ol hydrochloride

ChemBase ID: 810469
Molecular Formular: C17H15ClN2O3
Molecular Mass: 330.7656
Monoisotopic Mass: 330.07712003
SMILES and InChIs

SMILES:
Cl.c1cc2c(cc1)ccc(c2O)C(c1cc(ccc1)[N+](=O)[O-])N
Canonical SMILES:
NC(c1ccc2c(c1O)cccc2)c1cccc(c1)[N+](=O)[O-].Cl
InChI:
InChI=1S/C17H14N2O3.ClH/c18-16(12-5-3-6-13(10-12)19(21)22)15-9-8-11-4-1-2-7-14(11)17(15)20;/h1-10,16,20H,18H2;1H
InChIKey:
RMLGHUJHQVOBCH-UHFFFAOYSA-N

Cite this record

CBID:810469 http://www.chembase.cn/molecule-810469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[amino(3-nitrophenyl)methyl]naphthalen-1-ol hydrochloride
IUPAC Traditional name
2-[amino(3-nitrophenyl)methyl]naphthalen-1-ol hydrochloride
Synonyms
2-[AMINO-(3-NITRO-PHENYL)-METHYL]-NAPHTHALEN-1-OL HYDROCHLORIDE
CAS Number
736173-14-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29119 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29119 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.827895  H Acceptors
H Donor LogD (pH = 5.5) 0.740565 
LogD (pH = 7.4) 2.1720178  Log P 2.6034868 
Molar Refractivity 83.5658 cm3 Polarizability 33.256382 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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