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28357-95-1 molecular structure
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4-(1-aminoethyl)benzoic acid

ChemBase ID: 54966
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)O)C(C)N
Canonical SMILES:
CC(c1ccc(cc1)C(=O)O)N
InChI:
InChI=1S/C9H11NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,10H2,1H3,(H,11,12)
InChIKey:
NDMBVGSUFFPAFE-UHFFFAOYSA-N

Cite this record

CBID:54966 http://www.chembase.cn/molecule-54966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-aminoethyl)benzoic acid
IUPAC Traditional name
4-(1-aminoethyl)benzoic acid
Synonyms
4-(1-Aminoethyl)benzoic acid
CAS Number
28357-95-1
MDL Number
MFCD09832183
PubChem SID
162059729
PubChem CID
12568271

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12568271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.875271  H Acceptors
H Donor LogD (pH = 5.5) -1.0977138 
LogD (pH = 7.4) -1.0911783  Log P -1.0902462 
Molar Refractivity 46.2064 cm3 Polarizability 17.854816 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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