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1664-54-6 molecular structure
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3-(3-aminophenyl)propanoic acid

ChemBase ID: 8920
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
c1cc(cc(c1)N)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cccc(c1)N
InChI:
InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKey:
SBHFVSXLYOBZKD-UHFFFAOYSA-N

Cite this record

CBID:8920 http://www.chembase.cn/molecule-8920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-aminophenyl)propanoic acid
IUPAC Traditional name
3-(3-aminophenyl)propanoic acid
Synonyms
3-(3-Aminophenyl)propionic acid
3-(3-Aminophenyl)propionic acid
3-(2-Carboxyethyl)aniline
3-(3-Aminophenyl)propanoic acid
3-(3-氨基苯基)丙酸
CAS Number
1664-54-6
EC Number
000-000-0
MDL Number
MFCD00153889
Beilstein Number
2804090
PubChem SID
160972227
PubChem CID
2735406

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6054835  H Acceptors
H Donor LogD (pH = 5.5) 0.28189334 
LogD (pH = 7.4) -1.2935321  Log P 0.46270296 
Molar Refractivity 46.667 cm3 Polarizability 17.506165 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-101°C expand Show data source
99-101°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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