Home > Compound List > Compound details
959246-49-2 molecular structure
click picture or here to close

tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate

ChemBase ID: 804077
Molecular Formular: C16H21Cl2NO2
Molecular Mass: 330.24944
Monoisotopic Mass: 329.09493428
SMILES and InChIs

SMILES:
C1(CCN(CC1)C(=O)OC(C)(C)C)c1cc(cc(c1)Cl)Cl
Canonical SMILES:
Clc1cc(cc(c1)Cl)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21Cl2NO2/c1-16(2,3)21-15(20)19-6-4-11(5-7-19)12-8-13(17)10-14(18)9-12/h8-11H,4-7H2,1-3H3
InChIKey:
KYXDLDYGZRULGB-UHFFFAOYSA-N

Cite this record

CBID:804077 http://www.chembase.cn/molecule-804077.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
Synonyms
4-(3,5-DICHLORO-PHENYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
959246-49-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20928 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20928 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.569593  LogD (pH = 7.4) 4.569593 
Log P 4.569593  Molar Refractivity 86.0837 cm3
Polarizability 33.67779 Å3 Polar Surface Area 29.54 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle