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14464-68-7 molecular structure
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(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 12168
Molecular Formular: C10H10F3NO2
Molecular Mass: 233.1871096
Monoisotopic Mass: 233.06636323
SMILES and InChIs

SMILES:
[C@@H](N)(C(=O)O)Cc1cc(ccc1)C(F)(F)F
Canonical SMILES:
OC(=O)[C@H](Cc1cccc(c1)C(F)(F)F)N
InChI:
InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKey:
BURBNIPKSRJAIQ-QMMMGPOBSA-N

Cite this record

CBID:12168 http://www.chembase.cn/molecule-12168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
rac-(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
rac-(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
Synonyms
3-(Trifluoromethyl)-L-phenylalanine
(2S)-2-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
3-(Trifluoromethyl)-L-phenylalanine 97%
(S)-2-Amino-3-[3-(trifluoromethyl)phenyl]propionic acid
3-(Trifluoromethyl)-L-phenylalanine
3-(TRIFLUOROMETHYL)-DL-PHENYLALANINE
(S)-2-氨基-3-[3-(三氟甲基)苯基]丙酸
3-(三氟甲基)-L-苯基丙氨酸
CAS Number
14464-68-7
63701-37-1
MDL Number
MFCD00044945
Beilstein Number
7031717
PubChem SID
160975475
24887123
PubChem CID
2777600

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8573542  H Acceptors
H Donor LogD (pH = 5.5) -0.30705118 
LogD (pH = 7.4) -0.31077167  Log P -0.30710033 
Molar Refractivity 51.09 cm3 Polarizability 19.134409 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
~216(dec.)°C expand Show data source
216°C expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96% (HPLC) expand Show data source
97% 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 - 77092 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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