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162254578 molecular structure
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3-amino(2,2,3,3-2H4)propan-1-ol

ChemBase ID: 160443
Molecular Formular: C3H9NO
Molecular Mass: 75.10966
Monoisotopic Mass: 75.06841391
SMILES and InChIs

SMILES:
OCCCN
Canonical SMILES:
NCCCO
InChI:
InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
InChIKey:
WUGQZFFCHPXWKQ-UHFFFAOYSA-N

Cite this record

CBID:160443 http://www.chembase.cn/molecule-160443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino(2,2,3,3-2H4)propan-1-ol
IUPAC Traditional name
3-amino(2,2,3,3-2H4)propan-1-ol
Synonyms
1,3-Propanolamine-d4
1-Amino-3-hydroxypropane-d4
3-Propanolamine-d4
β-Alaninol-d4
3-Hydroxy-1-propylamine-d4
Propanolamine-d4
3-Amino-1-propanol-d4
PubChem SID
162254578
PubChem CID
10510808

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A628132 external link Add to cart
PubChem 10510808 external link
Data Source Data ID Price
TRC
A628132 external link Add to cart Please log in.
Data Source Data ID
PubChem 10510808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 8.402709 Å3 Polar Surface Area 46.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.934239  H Acceptors
H Donor LogD (pH = 5.5) -4.2677217 
LogD (pH = 7.4) -3.5967104  Log P -1.2556012 
Molar Refractivity 21.0765 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Colourless Oil 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 - A628132 external link
Compound forms a complex with Mefenamic acid increasing its transdermal permeation properties

REFERENCES

REFERENCES

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  • • Fang, L., et al.: J. Pharm. Sci., 93, 144 (2004)
  • • Gibellini, F., et al.: Biochem. J., 415, 135 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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