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131690-61-4 molecular structure
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(2R)-2-amino-3-(4-chlorophenyl)propanoic acid

ChemBase ID: 77346
Molecular Formular: C9H10ClNO2
Molecular Mass: 199.6342
Monoisotopic Mass: 199.04000625
SMILES and InChIs

SMILES:
N[C@H](Cc1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
N[C@@H](C(=O)O)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey:
NIGWMJHCCYYCSF-MRVPVSSYSA-N

Cite this record

CBID:77346 http://www.chembase.cn/molecule-77346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
Synonyms
(2R)-2-Amino-3-(4-chlorophenyl)propanoic acid
4-Chloro-D-phenylalanine
(R)-3-Amino-3-(4-chlorophenyl)propanoic acid
D-PCP
D-PCPA
4-Chloro-D-phenylalanine
(R)-beta-4-Chlorophenylalanine
(R)-2-Amino-3-(4-chlorophenyl)propionic acid
H-D-Phe(4-Cl)-OH
4-氯-D-苯基丙氨酸
CAS Number
131690-61-4
14091-08-8
MDL Number
MFCD03840387
MFCD00079675
Beilstein Number
2416151
PubChem SID
162042219
24892996
PubChem CID
667429

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8527507  H Acceptors
H Donor LogD (pH = 5.5) -0.5808601 
LogD (pH = 7.4) -0.58447915  Log P -0.580907 
Molar Refractivity 49.9211 cm3 Polarizability 19.781939 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
260°C expand Show data source
Storage Warning
Toxic/Store at -20°C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
25-43 expand Show data source
Safety Statements
24-37-45 expand Show data source
36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317 expand Show data source
GHS Precautionary statements
P261-P301+P310-P302+P352-P321-P405-P501A expand Show data source
P280-P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
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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