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1004315-82-5 molecular structure
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(2S,3R)-3-[3-(benzyloxy)phenyl]-1-(dimethylamino)-2-methylpentan-3-ol

ChemBase ID: 161624
Molecular Formular: C21H29NO2
Molecular Mass: 327.46046
Monoisotopic Mass: 327.21982917
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1cccc(c1)[C@@]([C@H](CN(C)C)C)(O)CC
Canonical SMILES:
CC[C@](c1cccc(c1)OCc1ccccc1)([C@H](CN(C)C)C)O
InChI:
InChI=1S/C21H29NO2/c1-5-21(23,17(2)15-22(3)4)19-12-9-13-20(14-19)24-16-18-10-7-6-8-11-18/h6-14,17,23H,5,15-16H2,1-4H3/t17-,21+/m0/s1
InChIKey:
BYTDRZBEHCAVQA-LAUBAEHRSA-N

Cite this record

CBID:161624 http://www.chembase.cn/molecule-161624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-[3-(benzyloxy)phenyl]-1-(dimethylamino)-2-methylpentan-3-ol
IUPAC Traditional name
(2S,3R)-3-[3-(benzyloxy)phenyl]-1-(dimethylamino)-2-methylpentan-3-ol
Synonyms
(αR)-α-[(1S)-2-(Dimethylamino)-1-methylethyl]-α-ethyl-3-(phenylmethoxy)benzenemethanol
(2S,3R)-1-(Dimethylamino)-3-[3-(benzyloxy)phenyl)-2-methyl-3-pentanol
3'-O-Benzyl-(1R)-hydroxy Tapentadol
CAS Number
1004315-82-5
PubChem SID
162255759
PubChem CID
25068203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B279980 external link Add to cart
PubChem 25068203 external link
Data Source Data ID Price
TRC
B279980 external link Add to cart Please log in.
Data Source Data ID
PubChem 25068203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.810923  H Acceptors
H Donor LogD (pH = 5.5) 0.90540075 
LogD (pH = 7.4) 2.3962276  Log P 4.193492 
Molar Refractivity 100.083 cm3 Polarizability 39.34934 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B279980 external link
Intermediate in the preparation of Tapentadol

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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