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207591-86-4 molecular structure
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(2S)-2-amino-3-(4-nitrophenyl)propanoic acid

ChemBase ID: 64427
Molecular Formular: C9H10N2O4
Molecular Mass: 210.1867
Monoisotopic Mass: 210.06405681
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(C[C@@H](C(=O)O)N)cc1)[O-]
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N
InChI:
InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey:
GTVVZTAFGPQSPC-QMMMGPOBSA-N

Cite this record

CBID:64427 http://www.chembase.cn/molecule-64427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid
IUPAC Traditional name
phenylalanine, 4-nitro-
Synonyms
4-Nitro-L-phenylalanine monohydrate
H-Phe(4-NO2)-OH
4-Nitro-L-phenylalanine
4-Nitro-L-phenylalanine
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid
4-硝基-L-苯丙氨酸 单水合物
4-硝基-L-苯丙氨酸
CAS Number
207591-86-4
949-99-5
EC Number
213-446-8
MDL Number
MFCD00051221
Beilstein Number
2809673
PubChem SID
162030166
PubChem CID
13706

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3173244  H Acceptors
H Donor LogD (pH = 5.5) -1.2449989 
LogD (pH = 7.4) -1.2493663  Log P -1.2450117 
Molar Refractivity 51.4368 cm3 Polarizability 19.838934 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
221.9-223.3°C expand Show data source
236-239°C dec. expand Show data source
Optical Rotation
+6.5 (c=1 in 5N HCl) expand Show data source
Hydrophobicity(logP)
-1.813 expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
RTECS
AY7400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% 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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