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251645-83-7 molecular structure
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(1S,4R)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

ChemBase ID: 147431
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
C[C@]12CC[C@H](C1(C)C)/C(=N\O)/C2=O
Canonical SMILES:
O/N=C\1/C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
InChI:
InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/t6-,10+/m0/s1
InChIKey:
YRNPDSREMSMKIY-QUBYGPBYSA-N

Cite this record

CBID:147431 http://www.chembase.cn/molecule-147431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
IUPAC Traditional name
(1S,4R)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Synonyms
anti-(1S)-(-)-Camphorquinone 3-oxime
(1S,E)-(-)-Camphorquinone 3-oxime
反式-(1S)-(-)-樟脑醌 3-肟
(1S,E)-(-)-樟脑醌 3-肟
CAS Number
251645-83-7
MDL Number
MFCD00142700
PubChem SID
162241619
24856532
PubChem CID
7271808

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
273120 external link Add to cart Please log in.
Data Source Data ID
PubChem 7271808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.026196  H Acceptors
H Donor LogD (pH = 5.5) 2.6630707 
LogD (pH = 7.4) 2.662062  Log P 2.6630836 
Molar Refractivity 49.0846 cm3 Polarizability 19.195208 Å3
Polar Surface Area 49.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-156 °C(lit.) expand Show data source
Optical Rotation
[α]25/D -200°, c = 1 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C10H15NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 273120 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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