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887978-99-6 molecular structure
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[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

ChemBase ID: 811761
Molecular Formular: C15H20ClNO2
Molecular Mass: 281.7778
Monoisotopic Mass: 281.11825657
SMILES and InChIs

SMILES:
C(N)C1(CCC2(OCCO2)CC1)c1cc(ccc1)Cl
Canonical SMILES:
NCC1(CCC2(CC1)OCCO2)c1cccc(c1)Cl
InChI:
InChI=1S/C15H20ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9,11,17H2
InChIKey:
JTNDOFORRPLZQI-UHFFFAOYSA-N

Cite this record

CBID:811761 http://www.chembase.cn/molecule-811761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
IUPAC Traditional name
[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
Synonyms
1,4-DIOXASPIRO[4.5]DECANE-8-METHANAMINE, 8-(3-CHLOROPHENYL)
CAS Number
887978-99-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31193 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.29799145  LogD (pH = 7.4) 0.67417 
Log P 2.6855965  Molar Refractivity 75.8527 cm3
Polarizability 30.141531 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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