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100251-91-0 molecular structure
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4-amino-2,6-bis(propan-2-yl)phenol hydrochloride

ChemBase ID: 160448
Molecular Formular: C12H20ClNO
Molecular Mass: 229.7463
Monoisotopic Mass: 229.12334195
SMILES and InChIs

SMILES:
c1(c(cc(cc1C(C)C)N)C(C)C)O.Cl
Canonical SMILES:
Nc1cc(C(C)C)c(c(c1)C(C)C)O.Cl
InChI:
InChI=1S/C12H19NO.ClH/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14;/h5-8,14H,13H2,1-4H3;1H
InChIKey:
TZJBRMGVYGSBDZ-UHFFFAOYSA-N

Cite this record

CBID:160448 http://www.chembase.cn/molecule-160448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2,6-bis(propan-2-yl)phenol hydrochloride
IUPAC Traditional name
4-amino-2,6-diisopropylphenol hydrochloride
Synonyms
4-Amino-2,6-diisopropylphenol Hydrochloride
4-Amino-2,6-diisopropyl-phenol Hydrochloride
4-Amino-2,6-bis(1-methylethyl)phenol Hydrochloride
4-Amino Propofol Hydrochloride
CAS Number
100251-91-0
PubChem SID
162254583
PubChem CID
67833600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A628200 external link Add to cart
PubChem 67833600 external link
Data Source Data ID Price
TRC
A628200 external link Add to cart Please log in.
Data Source Data ID
PubChem 67833600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.370406  H Acceptors
H Donor LogD (pH = 5.5) 2.7970765 
LogD (pH = 7.4) 3.3174841  Log P 3.3307729 
Molar Refractivity 61.1209 cm3 Polarizability 22.976301 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid 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 - A628200 external link
Intermediate in the preparation of Propofol metabolites.

REFERENCES

REFERENCES

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  • • Nettles, J., et al.: J. Med. Chem., 49, 6802 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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