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311321-19-4 molecular structure
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3-amino-3-[4-(propan-2-yloxy)phenyl]propanoic acid

ChemBase ID: 11588
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1ccc(OC(C)C)cc1)N
Canonical SMILES:
NC(c1ccc(cc1)OC(C)C)CC(=O)O
InChI:
InChI=1S/C12H17NO3/c1-8(2)16-10-5-3-9(4-6-10)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChIKey:
GQJOHIGVBBGCRS-UHFFFAOYSA-N

Cite this record

CBID:11588 http://www.chembase.cn/molecule-11588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-[4-(propan-2-yloxy)phenyl]propanoic acid
IUPAC Traditional name
3-amino-3-(4-isopropoxyphenyl)propanoic acid
Synonyms
3-Amino-3-(4-isopropoxy-phenyl)-propionic acid
3-Amino-3-(4-isopropoxyphenyl)propanoic acid
CAS Number
311321-19-4
MDL Number
MFCD00568312
PubChem SID
160974895
PubChem CID
3149839

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3768418  H Acceptors
H Donor LogD (pH = 5.5) -0.7757625 
LogD (pH = 7.4) -0.7745408  Log P -0.77371037 
Molar Refractivity 60.6162 cm3 Polarizability 24.08891 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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