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859850-87-6 molecular structure
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1-[(3-iodophenyl)methyl]piperidine

ChemBase ID: 88011
Molecular Formular: C12H16IN
Molecular Mass: 301.16661
Monoisotopic Mass: 301.03274752
SMILES and InChIs

SMILES:
N1(Cc2cccc(c2)I)CCCCC1
Canonical SMILES:
Ic1cccc(c1)CN1CCCCC1
InChI:
InChI=1S/C12H16IN/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2
InChIKey:
DCRZUICHKJGHQK-UHFFFAOYSA-N

Cite this record

CBID:88011 http://www.chembase.cn/molecule-88011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-iodophenyl)methyl]piperidine
IUPAC Traditional name
1-[(3-iodophenyl)methyl]piperidine
Synonyms
1-(3-Iodobenzyl)piperidine
CAS Number
859850-87-6
MDL Number
MFCD06797854
PubChem SID
162075051
PubChem CID
17750314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9194525  LogD (pH = 7.4) 3.450889 
Log P 3.6939533  Molar Refractivity 70.1052 cm3
Polarizability 27.162157 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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