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150576-46-8 molecular structure
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2-chloro-N-[(1S,2S)-2-(2-chloroacetamido)cyclohexyl]acetamide

ChemBase ID: 162238
Molecular Formular: C10H16Cl2N2O2
Molecular Mass: 267.15224
Monoisotopic Mass: 266.05888312
SMILES and InChIs

SMILES:
C1CC[C@@H]([C@H](C1)NC(=O)CCl)NC(=O)CCl
Canonical SMILES:
ClCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CCl
InChI:
InChI=1S/C10H16Cl2N2O2/c11-5-9(15)13-7-3-1-2-4-8(7)14-10(16)6-12/h7-8H,1-6H2,(H,13,15)(H,14,16)/t7-,8-/m0/s1
InChIKey:
NXWRKAARNQHEEG-YUMQZZPRSA-N

Cite this record

CBID:162238 http://www.chembase.cn/molecule-162238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[(1S,2S)-2-(2-chloroacetamido)cyclohexyl]acetamide
IUPAC Traditional name
2-chloro-N-[(1S,2S)-2-(2-chloroacetamido)cyclohexyl]acetamide
Synonyms
rac-trans-N,N'-1,2-Cyclohexanediyl-bis-2-chloro-acetamide
(+/-)-trans-1,2-Bis(chloroacetamido)cyclohexane
CAS Number
150576-46-8
PubChem SID
162256373
PubChem CID
14976841

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B418325 external link Add to cart
PubChem 14976841 external link
Data Source Data ID Price
TRC
B418325 external link Add to cart Please log in.
Data Source Data ID
PubChem 14976841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 0.70440036  Log P 0.7044071 
Molar Refractivity 62.346 cm3 Polarizability 24.642736 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 12.157361 
H Acceptors H Donor
LogD (pH = 5.5) 0.704407 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
193-197°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Woycechowsky, K.J., et al.: Chem. Biol., 6, 871 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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