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75885-58-4 molecular structure
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(1R)-2,2-dimethylcyclopropane-1-carboxamide

ChemBase ID: 92716
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
[C@@H]1(C(C1)(C)C)C(=O)N
Canonical SMILES:
NC(=O)[C@@H]1CC1(C)C
InChI:
InChI=1S/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)/t4-/m0/s1
InChIKey:
YBZQRYWKYBZZNT-BYPYZUCNSA-N

Cite this record

CBID:92716 http://www.chembase.cn/molecule-92716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-2,2-dimethylcyclopropane-1-carboxamide
IUPAC Traditional name
(1R)-2,2-dimethylcyclopropane-1-carboxamide
Synonyms
(R)-(-)-2,2-Dimethylcyclopropane-1-carboxamide
S-(+)-2,2-Dimethylcyclopropane-1-carboxamide
(R)-(-)-2,2-二甲基环丙烷-1-羧酰胺
CAS Number
75885-58-4
106462-18-4
MDL Number
MFCD00216614
MFCD08543439
PubChem SID
24885492
162079414
PubChem CID
6931932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6931932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.695744  H Acceptors
H Donor LogD (pH = 5.5) 0.33657387 
LogD (pH = 7.4) 0.3365741  Log P 0.3365741 
Molar Refractivity 30.8888 cm3 Polarizability 12.265093 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-137°C expand Show data source
135-139 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679410 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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