Home > Compound List > Compound details
687972-70-9 molecular structure
click picture or here to close

2-amino-4-(3,4-dimethoxyphenyl)butanoic acid

ChemBase ID: 809686
Molecular Formular: C12H17NO4
Molecular Mass: 239.26768
Monoisotopic Mass: 239.11575803
SMILES and InChIs

SMILES:
C(=O)(C(CCc1cc(c(cc1)OC)OC)N)O
Canonical SMILES:
COc1cc(CCC(C(=O)O)N)ccc1OC
InChI:
InChI=1S/C12H17NO4/c1-16-10-6-4-8(7-11(10)17-2)3-5-9(13)12(14)15/h4,6-7,9H,3,5,13H2,1-2H3,(H,14,15)
InChIKey:
DPVZUKOQBAHLPB-UHFFFAOYSA-N

Cite this record

CBID:809686 http://www.chembase.cn/molecule-809686.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(3,4-dimethoxyphenyl)butanoic acid
IUPAC Traditional name
2-amino-4-(3,4-dimethoxyphenyl)butanoic acid
Synonyms
2-AMINO-4-(3,4-DIMETHOXY-PHENYL)-BUTYRIC ACID
CAS Number
687972-70-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27980 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27980 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7377827  H Acceptors
H Donor LogD (pH = 5.5) -1.0557221 
LogD (pH = 7.4) -1.0587478  Log P -1.0557649 
Molar Refractivity 62.6437 cm3 Polarizability 24.79104 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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