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57213-48-6 molecular structure
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(2S)-2-amino-3-(3-cyanophenyl)propanoic acid

ChemBase ID: 66794
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
C(=O)([C@@H](N)Cc1cc(ccc1)C#N)O
Canonical SMILES:
N#Cc1cccc(c1)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChIKey:
ZHUOMTMPTNZOJE-VIFPVBQESA-N

Cite this record

CBID:66794 http://www.chembase.cn/molecule-66794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(3-cyanophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(3-cyanophenyl)propanoic acid
Synonyms
3-Cyano-L-phenylalanine
H-Phe(3-CN)-OH
3-Cyano-L-phenylalanine
L-3-Cyanophenylalanine
(S)-2-Amino-3-(3-cyanophenyl)propanoic acid
3-氰-L-苯基丙氨酸
CAS Number
57213-48-6
MDL Number
MFCD01860885
PubChem SID
162032530
PubChem CID
2734509

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.65321785  H Acceptors
H Donor LogD (pH = 5.5) -1.3289156 
LogD (pH = 7.4) -1.3327881  Log P -1.3288927 
Molar Refractivity 50.8379 cm3 Polarizability 19.726416 Å3
Polar Surface Area 87.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
9-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% 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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