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910443-81-1 molecular structure
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3-amino-2-[(2-fluorophenyl)methyl]propanoic acid

ChemBase ID: 809808
Molecular Formular: C10H12FNO2
Molecular Mass: 197.2061832
Monoisotopic Mass: 197.08520685
SMILES and InChIs

SMILES:
C(=O)(C(Cc1c(cccc1)F)CN)O
Canonical SMILES:
NCC(C(=O)O)Cc1ccccc1F
InChI:
InChI=1S/C10H12FNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
InChIKey:
WZCLOOIHOICGMS-UHFFFAOYSA-N

Cite this record

CBID:809808 http://www.chembase.cn/molecule-809808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-[(2-fluorophenyl)methyl]propanoic acid
IUPAC Traditional name
3-amino-2-[(2-fluorophenyl)methyl]propanoic acid
Synonyms
2-AMINOMETHYL-3-(2-FLUORO-PHENYL)-PROPIONIC ACID
CAS Number
910443-81-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28104 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28104 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.552352  H Acceptors
H Donor LogD (pH = 5.5) -0.91299665 
LogD (pH = 7.4) -0.90971684  Log P -0.9093611 
Molar Refractivity 50.1897 cm3 Polarizability 19.428862 Å3
Polar Surface Area 63.32 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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