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29122-74-5 molecular structure
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4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzaldehyde

ChemBase ID: 170801
Molecular Formular: C13H19NO3
Molecular Mass: 237.29486
Monoisotopic Mass: 237.13649347
SMILES and InChIs

SMILES:
c1c(ccc(c1)C=O)OCC(CNC(C)C)O
Canonical SMILES:
O=Cc1ccc(cc1)OCC(CNC(C)C)O
InChI:
InChI=1S/C13H19NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,8,10,12,14,16H,7,9H2,1-2H3
InChIKey:
BGHLBXLHZRCXRY-UHFFFAOYSA-N

Cite this record

CBID:170801 http://www.chembase.cn/molecule-170801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzaldehyde
IUPAC Traditional name
4-[2-hydroxy-3-(isopropylamino)propoxy]benzaldehyde
Synonyms
p-[2-Hydroxy-3-(isopropylamino)propoxy]benzaldehyde
H 128/80
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzaldehyde
CAS Number
29122-74-5
PubChem SID
164226711
PubChem CID
13621729

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H946735 external link Add to cart
PubChem 13621729 external link
Data Source Data ID Price
TRC
H946735 external link Add to cart Please log in.
Data Source Data ID
PubChem 13621729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.087887  H Acceptors
H Donor LogD (pH = 5.5) -1.8747237 
LogD (pH = 7.4) -0.8277556  Log P 1.3067216 
Molar Refractivity 66.9595 cm3 Polarizability 26.09209 Å3
Polar Surface Area 58.56 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 - H946735 external link
A Metoprolol impurity .

REFERENCES

REFERENCES

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  • • Baldwin, J.J., et al.: J. Med. Chem., 29, 1065 (1986)
  • • Ravelet, C., et al.: J. Sep. Sci., 29, 1322 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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