Home > Compound List > Compound details
439121-19-4 molecular structure
click picture or here to close

3-amino-3-(5-methylfuran-2-yl)propanoic acid

ChemBase ID: 35863
Molecular Formular: C8H11NO3
Molecular Mass: 169.17784
Monoisotopic Mass: 169.07389322
SMILES and InChIs

SMILES:
c1(oc(cc1)C)C(CC(=O)O)N
Canonical SMILES:
Cc1ccc(o1)C(CC(=O)O)N
InChI:
InChI=1S/C8H11NO3/c1-5-2-3-7(12-5)6(9)4-8(10)11/h2-3,6H,4,9H2,1H3,(H,10,11)
InChIKey:
QOWQYAAGGVGLJV-UHFFFAOYSA-N

Cite this record

CBID:35863 http://www.chembase.cn/molecule-35863.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(5-methylfuran-2-yl)propanoic acid
IUPAC Traditional name
3-amino-3-(5-methylfuran-2-yl)propanoic acid
Synonyms
3-Amino-3-(5-methyl-2-furyl)propanoic acid
3-amino-3-(5-methylfuran-2-yl)propanoic acid
CAS Number
439121-19-4
MDL Number
MFCD02661897
PubChem SID
160999170
PubChem CID
3815719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3815719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7815475  H Acceptors
H Donor LogD (pH = 5.5) -2.1330886 
LogD (pH = 7.4) -2.1576087  Log P -2.129331 
Molar Refractivity 42.5262 cm3 Polarizability 16.57147 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
Hydrophobicity(logP)
-1.98 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle