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856703-83-8 molecular structure
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(4-{8-azabicyclo[3.2.1]octan-3-yl}-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl)methanol

ChemBase ID: 166146
Molecular Formular: C13H22N4O
Molecular Mass: 250.33998
Monoisotopic Mass: 250.17936134
SMILES and InChIs

SMILES:
C12NC(CC(C1)n1c(nnc1CO)C(C)C)CC2
Canonical SMILES:
OCc1nnc(n1C1CC2CCC(C1)N2)C(C)C
InChI:
InChI=1S/C13H22N4O/c1-8(2)13-16-15-12(7-18)17(13)11-5-9-3-4-10(6-11)14-9/h8-11,14,18H,3-7H2,1-2H3
InChIKey:
LPYSKZZVODVGAC-UHFFFAOYSA-N

Cite this record

CBID:166146 http://www.chembase.cn/molecule-166146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{8-azabicyclo[3.2.1]octan-3-yl}-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl)methanol
IUPAC Traditional name
(4-{8-azabicyclo[3.2.1]octan-3-yl}-5-isopropyl-1,2,4-triazol-3-yl)methanol
Synonyms
4-(3-Exo)-8-azabicyclo[3.2.1]oct-3-yl-5-(1-methylethyl)-4H-1,2,4-triazole-3-methanol
Des[1-(4,4-difluorocyclohexanecarboxamido)-1-phenylpropyl]-3-hydroxymethyl Maraviroc
CAS Number
856703-83-8
PubChem SID
162260279
PubChem CID
46781122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288815 external link Add to cart
PubChem 46781122 external link
Data Source Data ID Price
TRC
D288815 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.832341  H Acceptors
H Donor LogD (pH = 5.5) -3.2809482 
LogD (pH = 7.4) -3.1576893  Log P -0.040506463 
Molar Refractivity 70.9485 cm3 Polarizability 27.054811 Å3
Polar Surface Area 62.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
65-73°C, recrystallized ~85°C, melts at 191-193°C expand Show data source
Storage Condition
-20°C Freezer, Under inert atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288815 external link
A metabolite of Maraviroc.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beaumont, K., et al.: Eur. J. Pharm. Sci., 12, 41 (2000)
  • • Walker, D.K., et al.: Drug Metab. Dispos., 33, 587 (2005).
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PATENTS

PATENTS

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INTERNET

INTERNET

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