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736173-15-2 molecular structure
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2-[amino(3-bromophenyl)methyl]naphthalen-1-ol hydrochloride

ChemBase ID: 810470
Molecular Formular: C17H15BrClNO
Molecular Mass: 364.6641
Monoisotopic Mass: 363.00255379
SMILES and InChIs

SMILES:
Cl.c1cc2c(cc1)ccc(c2O)C(c1cc(ccc1)Br)N
Canonical SMILES:
Brc1cccc(c1)C(c1ccc2c(c1O)cccc2)N.Cl
InChI:
InChI=1S/C17H14BrNO.ClH/c18-13-6-3-5-12(10-13)16(19)15-9-8-11-4-1-2-7-14(11)17(15)20;/h1-10,16,20H,19H2;1H
InChIKey:
XUGYPOOCVBIBLP-UHFFFAOYSA-N

Cite this record

CBID:810470 http://www.chembase.cn/molecule-810470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[amino(3-bromophenyl)methyl]naphthalen-1-ol hydrochloride
IUPAC Traditional name
2-[amino(3-bromophenyl)methyl]naphthalen-1-ol hydrochloride
Synonyms
2-[AMINO-(3-BROMO-PHENYL)-METHYL]-NAPHTHALEN-1-OL HYDROCHLORIDE
CAS Number
736173-15-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29120 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29120 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.839264  H Acceptors
H Donor LogD (pH = 5.5) 1.5374858 
LogD (pH = 7.4) 2.9325516  Log P 3.4154513 
Molar Refractivity 84.8681 cm3 Polarizability 34.031788 Å3
Polar Surface Area 46.25 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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