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1246816-68-1 molecular structure
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6-amino-6-[2-chloro(2H4)phenyl]cyclohex-2-en-1-one

ChemBase ID: 165672
Molecular Formular: C12H12ClNO
Molecular Mass: 221.68278
Monoisotopic Mass: 221.06074169
SMILES and InChIs

SMILES:
C1=CCCC(C1=O)(c1ccccc1Cl)N
Canonical SMILES:
O=C1C=CCCC1(N)c1ccccc1Cl
InChI:
InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2
InChIKey:
BXBPJMHHWPXBJL-UHFFFAOYSA-N

Cite this record

CBID:165672 http://www.chembase.cn/molecule-165672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-6-[2-chloro(2H4)phenyl]cyclohex-2-en-1-one
IUPAC Traditional name
6-amino-6-[2-chloro(2H4)phenyl]cyclohex-2-en-1-one
Synonyms
6-Amino-6-(2-chlorophenyl-d4)-2-cyclohexen-1-one
5,6-Dehydronorketamine-d4
Dehydro Norketamine-d4
CAS Number
1246816-68-1
PubChem SID
162259805
PubChem CID
71315329

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D229952 external link Add to cart
PubChem 71315329 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71315329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.156898  H Acceptors
H Donor LogD (pH = 5.5) 1.0358531 
LogD (pH = 7.4) 2.6107748  Log P 2.9125457 
Molar Refractivity 61.8725 cm3 Polarizability 23.878748 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D229952 external link
A labelled metabolite of Ketamine (K165300).

REFERENCES

REFERENCES

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  • • Sullivan, H., et al.: J. Med. Chem., 16, 909 (1973)
  • • Moreton, J., et al.: J. Pharmacol. Exp. Ther., 203, 303 (1973)
  • • Lin, H., et al.: J. Food Drug Anal., 13, 107 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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