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1262393-01-0 molecular structure
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3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; hexanedioic acid

ChemBase ID: 174268
Molecular Formular: C22H36N2O4
Molecular Mass: 392.53224
Monoisotopic Mass: 392.26750764
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(N)CC(C)C)N1CCCCC1.C(CCCC(=O)O)C(=O)O
Canonical SMILES:
CC(CC(c1ccccc1N1CCCCC1)N)C.OC(=O)CCCCC(=O)O
InChI:
InChI=1S/C16H26N2.C6H10O4/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;7-5(8)3-1-2-4-6(9)10/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKey:
JYTJUISRWYFBBG-UHFFFAOYSA-N

Cite this record

CBID:174268 http://www.chembase.cn/molecule-174268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; hexanedioic acid
IUPAC Traditional name
3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; adipic acid
Synonyms
3-Methyl-1-(2-(1-piperidinyl)phenyl)butylamine Adipic Acid
3-Methyl-1-(2-(1-piperidinyl)phenyl)butylammonium Adipate
Hexanedioic Acid compd. with α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine
3-Methyl-1-(2-(1-piperidinyl)phenyl)butylamine Adipate (1:5)
CAS Number
1262393-01-0
PubChem SID
164230178
PubChem CID
71750568

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M326260 external link Add to cart
PubChem 71750568 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71750568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.75129336  LogD (pH = 7.4) 1.8284812 
Log P 3.7281094  Molar Refractivity 79.1944 cm3
Polarizability 30.73378 Å3 Polar Surface Area 29.26 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 - M326260 external link
A piperidinyl derivative that is an intermediate of Repaglinide (R144500).

REFERENCES

REFERENCES

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  • • li, Y. et al.: Fam. Zhu. Shen., No pp. given (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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