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119009-47-1 molecular structure
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(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 100180
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
N[C@@H](Cc1c(cccc1)C(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccccc1C(F)(F)F)N
InChI:
InChI=1S/C10H10F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKey:
IOABLDGLYOGEHY-QMMMGPOBSA-N

Cite this record

CBID:100180 http://www.chembase.cn/molecule-100180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
Synonyms
2-(Trifluoromethyl)-L-phenyalanine
L-2-TRIFLUOROMETHYLPHENYLALANINE
(S)-2-Amino-3-[2-(trifluoromethyl)phenyl]propionic acid
2-(Trifluoromethyl)-L-phenylalanine
(S)-2-氨基-3-[2-(三氟甲基)苯基]丙酸
2-(三氟甲基)-L-苯基丙氨酸
CAS Number
119009-47-1
MDL Number
MFCD00077615
PubChem SID
162086348
24889785
PubChem CID
2761500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8595955  H Acceptors
H Donor LogD (pH = 5.5) -0.3070313 
LogD (pH = 7.4) -0.31125546  Log P -0.30709422 
Molar Refractivity 51.09 cm3 Polarizability 19.134417 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
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H10F3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 93077 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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