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644961-61-5 molecular structure
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6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one hydrobromide

ChemBase ID: 167925
Molecular Formular: C15H30BrN3O2
Molecular Mass: 364.3216
Monoisotopic Mass: 363.15213922
SMILES and InChIs

SMILES:
C1N(CCN(C1)C(=O)CCCCCN)C(=O)CC(C)C.Br
Canonical SMILES:
NCCCCCC(=O)N1CCN(CC1)C(=O)CC(C)C.Br
InChI:
InChI=1S/C15H29N3O2.BrH/c1-13(2)12-15(20)18-10-8-17(9-11-18)14(19)6-4-3-5-7-16;/h13H,3-12,16H2,1-2H3;1H
InChIKey:
CXPUAJQIKBLGIR-UHFFFAOYSA-N

Cite this record

CBID:167925 http://www.chembase.cn/molecule-167925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one hydrobromide
IUPAC Traditional name
6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one hydrobromide
Synonyms
6-Amino-1-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]-1-hexanone Hydrobromide
1-(6-Amino-1-oxohexyl)-4-(3-methyl-1-oxobutyl)piperazine Monohydrobromide
ENMD 547
CAS Number
644961-61-5
PubChem SID
162262058
PubChem CID
9950924

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E555800 external link Add to cart
PubChem 9950924 external link
Data Source Data ID Price
TRC
E555800 external link Add to cart Please log in.
Data Source Data ID
PubChem 9950924 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.610108  LogD (pH = 7.4) -2.1903253 
Log P 0.41388276  Molar Refractivity 80.3732 cm3
Polarizability 31.573803 Å3 Polar Surface Area 66.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
N/A expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E555800 external link
A selective PAR-2 antagonist. Dose dependently inhibits calcium signaling in Lewis lung carcinoma cells stimulated with a soluble peptide PAR-2 agonist or trypsin, but not with a soluble PAR-1 agonist. Does not inhibit platelet aggregation stimulated by t

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kelso, E.B., et al.: J. Pharmacol. Exp. Ther., 316, 1017 (2006)
  • • Kelso, E.B., et al.: Arthritis Rheum., 56, 765 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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