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560070-28-2 molecular structure
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4-[(4-bromophenyl)amino]adamantan-1-ol

ChemBase ID: 170284
Molecular Formular: C16H20BrNO
Molecular Mass: 322.2401
Monoisotopic Mass: 321.07282627
SMILES and InChIs

SMILES:
C12CC3(CC(C1)C(C(C3)C2)Nc1ccc(cc1)Br)O
Canonical SMILES:
Brc1ccc(cc1)NC1C2CC3CC1CC(C2)(C3)O
InChI:
InChI=1S/C16H20BrNO/c17-13-1-3-14(4-2-13)18-15-11-5-10-6-12(15)9-16(19,7-10)8-11/h1-4,10-12,15,18-19H,5-9H2
InChIKey:
MVLNUULFHPBESA-UHFFFAOYSA-N

Cite this record

CBID:170284 http://www.chembase.cn/molecule-170284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-bromophenyl)amino]adamantan-1-ol
IUPAC Traditional name
4-[(4-bromophenyl)amino]adamantan-1-ol
Synonyms
4-[(4-Bromophenyl)amino]tricyclo[3.3.1.13,7]decan-1-ol
5-Hydroxy Bromantane
CAS Number
560070-28-2
PubChem SID
164226194
PubChem CID
12037668

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H830010 external link Add to cart
PubChem 12037668 external link
Data Source Data ID Price
TRC
H830010 external link Add to cart Please log in.
Data Source Data ID
PubChem 12037668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.75028  H Acceptors
H Donor LogD (pH = 5.5) 2.9741666 
LogD (pH = 7.4) 3.0739384  Log P 3.075372 
Molar Refractivity 81.0069 cm3 Polarizability 31.042797 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H830010 external link
5-Hydroxy Bromantane is a metabolite of Bromantane (B678450).

REFERENCES

REFERENCES

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  • • Bi, H., et al.: J. Steroid Biochem. Mol. Biol., 42, 229 (1992)
  • • Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1209 (1992)
  • • Kiousi, P., et al.: Bioanalysis, 1, 1209 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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