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103951-51-5 molecular structure
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N-(adamantan-2-yl)-2-chloroacetamide

ChemBase ID: 231126
Molecular Formular: C12H18ClNO
Molecular Mass: 227.73042
Monoisotopic Mass: 227.10769188
SMILES and InChIs

SMILES:
C1(C2CC3CC1CC(C2)C3)NC(=O)CCl
Canonical SMILES:
ClCC(=O)NC1C2CC3CC1CC(C2)C3
InChI:
InChI=1S/C12H18ClNO/c13-6-11(15)14-12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10,12H,1-6H2,(H,14,15)
InChIKey:
IPWVZXFHPBHQRD-UHFFFAOYSA-N

Cite this record

CBID:231126 http://www.chembase.cn/molecule-231126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(adamantan-2-yl)-2-chloroacetamide
IUPAC Traditional name
N-(adamantan-2-yl)-2-chloroacetamide
Synonyms
N-Adamantan-2-yl-2-chloro-acetamide
CAS Number
103951-51-5
MDL Number
MFCD03964555
PubChem SID
164287036
PubChem CID
302461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04720 external link Add to cart Please log in.
Data Source Data ID
PubChem 302461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.30677  H Acceptors
H Donor LogD (pH = 5.5) 1.9065341 
LogD (pH = 7.4) 1.9065336  Log P 1.9065341 
Molar Refractivity 59.566 cm3 Polarizability 23.693422 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
2.194 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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