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141315-50-6 molecular structure
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(2S)-2-amino-2-(2-chlorophenyl)acetic acid

ChemBase ID: 69712
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
C(=O)([C@H](c1c(cccc1)Cl)N)O
Canonical SMILES:
OC(=O)[C@H](c1ccccc1Cl)N
InChI:
InChI=1S/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
InChIKey:
LMIZLNPFTRQPSF-ZETCQYMHSA-N

Cite this record

CBID:69712 http://www.chembase.cn/molecule-69712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(2-chlorophenyl)acetic acid
IUPAC Traditional name
(S)-amino(2-chlorophenyl)acetic acid
Synonyms
(S)-2-Amino-2-(2-chlorophenyl)acetic acid
(S)-α-Amino-(2-chlorophenyl)acetic acid
L-2-Chlorophenylglycine
L-(+)-2-Chlorophenylglycine
H-Phg(2-Cl)-OH
(+)-2-Chloro-L-phenylglycine
(S)-α-氨基-(2-氯苯基)乙酸
L-2-氯代苯甘氨酸
L-(+)-2-氯苯基甘氨酸
CAS Number
141315-50-6
MDL Number
MFCD03426346
PubChem SID
24882992
162035437
PubChem CID
1501937

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5715727  H Acceptors
H Donor LogD (pH = 5.5) -0.8692282 
LogD (pH = 7.4) -0.89468056  Log P -0.8690904 
Molar Refractivity 45.1661 cm3 Polarizability 17.954245 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
182-187 °C(lit.) expand Show data source
182-187°C expand Show data source
Optical Rotation
[α]/D 79.0 to 90.0°, c = 1 in methanol expand Show data source
[α]20/D +79°, c = 1% in chloroform expand Show data source
Not completely soluble in chloroform expand Show data source
Storage Warning
IRRITANT 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
expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Linear Formula
ClC6H4CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638943 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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