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885275-89-8 molecular structure
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3-[(3-fluorophenyl)amino]propanoic acid

ChemBase ID: 98950
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
N(c1cccc(c1)F)CCC(=O)O
Canonical SMILES:
OC(=O)CCNc1cccc(c1)F
InChI:
InChI=1S/C9H10FNO2/c10-7-2-1-3-8(6-7)11-5-4-9(12)13/h1-3,6,11H,4-5H2,(H,12,13)
InChIKey:
WKMPTGFIUPPIGN-UHFFFAOYSA-N

Cite this record

CBID:98950 http://www.chembase.cn/molecule-98950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-fluorophenyl)amino]propanoic acid
IUPAC Traditional name
3-[(3-fluorophenyl)amino]propanoic acid
Synonyms
3-[(3-Fluorophenyl)amino]propionic acid
3-[(3-Fluorophenyl)amino]propanoic acid
CAS Number
885275-89-8
PubChem SID
162085273
PubChem CID
17244968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 17244968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.6195726  H Acceptors
H Donor LogD (pH = 5.5) -0.046143323 
LogD (pH = 7.4) -1.7381672  Log P 0.7671231 
Molar Refractivity 47.2522 cm3 Polarizability 17.24199 Å3
Polar Surface Area 49.33 Å2

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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