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139306-10-8 molecular structure
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3-[(1S)-1-(dimethylamino)ethyl]phenol

ChemBase ID: 796792
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(cc(ccc1)[C@H](C)N(C)C)O
Canonical SMILES:
CN([C@H](c1cccc(c1)O)C)C
InChI:
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
InChIKey:
GQZXRLWUYONVCP-QMMMGPOBSA-N

Cite this record

CBID:796792 http://www.chembase.cn/molecule-796792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S)-1-(dimethylamino)ethyl]phenol
IUPAC Traditional name
3-[(1S)-1-(dimethylamino)ethyl]phenol
Synonyms
(S)-3-(1-(DiMethylaMino)ethyl)phenol
CAS Number
139306-10-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4348 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4348 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.517927  H Acceptors
H Donor LogD (pH = 5.5) -1.0048144 
LogD (pH = 7.4) 0.6918067  Log P 1.6894848 
Molar Refractivity 51.0004 cm3 Polarizability 19.83812 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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