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127619-49-2 molecular structure
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1-(1-aminoethyl)adamantan-2-ol

ChemBase ID: 171279
Molecular Formular: C12H21NO
Molecular Mass: 195.30124
Monoisotopic Mass: 195.1623143
SMILES and InChIs

SMILES:
C1(C2(CC3CC1CC(C2)C3)C(N)C)O
Canonical SMILES:
CC(C12CC3CC(C1)CC(C2O)C3)N
InChI:
InChI=1S/C12H21NO/c1-7(13)12-5-8-2-9(6-12)4-10(3-8)11(12)14/h7-11,14H,2-6,13H2,1H3
InChIKey:
KRYIANPFQVLGGF-UHFFFAOYSA-N

Cite this record

CBID:171279 http://www.chembase.cn/molecule-171279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-aminoethyl)adamantan-2-ol
IUPAC Traditional name
1-(1-aminoethyl)adamantan-2-ol
Synonyms
1-(1-Aminoethyl)tricyclo[3.3.1.13,7]decan-2-ol
2-(α,β)-Hydroxy Rimantadine
CAS Number
127619-49-2
PubChem SID
164227189
PubChem CID
10176519

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H953370 external link Add to cart
PubChem 10176519 external link
Data Source Data ID Price
TRC
H953370 external link Add to cart Please log in.
Data Source Data ID
PubChem 10176519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.439692  H Acceptors
H Donor LogD (pH = 5.5) -1.9442793 
LogD (pH = 7.4) -1.2187024  Log P 1.0641484 
Molar Refractivity 55.9606 cm3 Polarizability 22.79212 Å3
Polar Surface Area 46.25 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 - H953370 external link
A metabolite of Rimantadine.

REFERENCES

REFERENCES

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  • • Manchand, P.S., et al.: J. Med. Chem., 33, 1992 (1990)
  • • Loh, A.C., et al.: Drug Metab. Dispos., 19, 381 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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