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395-28-8 molecular structure
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4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol

ChemBase ID: 130373
Molecular Formular: C18H23NO3
Molecular Mass: 301.38012
Monoisotopic Mass: 301.1677936
SMILES and InChIs

SMILES:
O(c1ccccc1)CC(NC(C)C(O)c1ccc(O)cc1)C
Canonical SMILES:
CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1
InChI:
InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
InChIKey:
BMUKKTUHUDJSNZ-UHFFFAOYSA-N

Cite this record

CBID:130373 http://www.chembase.cn/molecule-130373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol
IUPAC Traditional name
isoxsuprine
Synonyms
Vasodilian
Duvadilan
Isoxsuprine
CAS Number
395-28-8
PubChem SID
162224652
PubChem CID
3783
ATC CODE
C04AA01
CHEMBL
1197051
Chemspider ID
3651
KEGG ID
D08092
MeSH Name
Isoxsuprine
Wikipedia Title
Isoxsuprine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.651483  H Acceptors
H Donor LogD (pH = 5.5) -0.027648319 
LogD (pH = 7.4) 1.3150162  Log P 2.5646005 
Molar Refractivity 86.6392 cm3 Polarizability 34.3981 Å3
Polar Surface Area 61.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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