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879896-46-5 molecular structure
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1-[(4-isocyanatophenyl)methyl]piperidine

ChemBase ID: 92608
Molecular Formular: C13H16N2O
Molecular Mass: 216.27894
Monoisotopic Mass: 216.12626314
SMILES and InChIs

SMILES:
N1(CCCCC1)Cc1ccc(cc1)N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1)CN1CCCCC1
InChI:
InChI=1S/C13H16N2O/c16-11-14-13-6-4-12(5-7-13)10-15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKey:
XNVZPAQMEUGJEO-UHFFFAOYSA-N

Cite this record

CBID:92608 http://www.chembase.cn/molecule-92608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-isocyanatophenyl)methyl]piperidine
IUPAC Traditional name
1-[(4-isocyanatophenyl)methyl]piperidine
Synonyms
1-(4-isocyanatobenzyl)piperidine
1-(4-Isocyanatobenzyl)piperidine
4-(Piperidin-1-ylmethyl)phenyl isocyanate
CAS Number
879896-46-5
MDL Number
MFCD08435873
PubChem SID
162079306
PubChem CID
18525778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.16033497  LogD (pH = 7.4) 1.9291792 
Log P 2.6745644  Molar Refractivity 65.8147 cm3
Polarizability 24.477833 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85-90°C/0.1mm expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Keep Cold expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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