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41489-89-8 molecular structure
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2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one hydrochloride

ChemBase ID: 177676
Molecular Formular: C13H20ClNO3
Molecular Mass: 273.7558
Monoisotopic Mass: 273.11317119
SMILES and InChIs

SMILES:
c1(ccc(cc1CO)C(=O)CNC(C)(C)C)O.Cl
Canonical SMILES:
OCc1cc(ccc1O)C(=O)CNC(C)(C)C.Cl
InChI:
InChI=1S/C13H19NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,14-16H,7-8H2,1-3H3;1H
InChIKey:
OFWSQQUAGFEQOV-UHFFFAOYSA-N

Cite this record

CBID:177676 http://www.chembase.cn/molecule-177676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one hydrochloride
IUPAC Traditional name
2-(tert-butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone hydrochloride
Synonyms
2-[(1,1-Dimethylethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone Hydrochloride
Salbutamon Hydrochloride
CAS Number
41489-89-8
PubChem SID
164233586
PubChem CID
20535401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S085500 external link Add to cart
PubChem 20535401 external link
Data Source Data ID Price
TRC
S085500 external link Add to cart Please log in.
Data Source Data ID
PubChem 20535401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.771176  H Acceptors
H Donor LogD (pH = 5.5) -1.5005949 
LogD (pH = 7.4) 0.14834869  Log P 0.40668523 
Molar Refractivity 67.1975 cm3 Polarizability 26.012932 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
218-223°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S085500 external link
A related impurity of Albuterol (A514500) (Salbutamol) (EP).

REFERENCES

REFERENCES

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  • • Price, A., et al.: Drugs, 38, 77 (1989)
  • • Beaulieu, N., et al.: J. Pharm. Biom. Anal., 8, 583 (1989)
  • • Sagar, K., et al.: J. Pharm. Biomed. Anal., 11, 533 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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