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22818-40-2 molecular structure
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(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid

ChemBase ID: 2329
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
N[C@H](C(=O)O)c1ccc(O)cc1
Canonical SMILES:
OC(=O)[C@H](c1ccc(cc1)O)N
InChI:
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
InChIKey:
LJCWONGJFPCTTL-ZETCQYMHSA-N

Cite this record

CBID:2329 http://www.chembase.cn/molecule-2329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid
IUPAC Traditional name
oxfenicine
Synonyms
(S)-Amino-(4-hydroxyphenyl)acetic acid
4-Hydroxyphenylglycine
(2s)-Amino(4-Hydroxyphenyl)Acetic Acid
(2r)-Amino(4-Hydroxyphenyl)Acetic Acid
(2R)-2-Amino-2-(4-hydroxyphenyl)ethanoic acid
(R)-Amino(4-hydroxyphenyl)acetic acid
4-Hydroxy-D-phenylglycine
4-Hydroxy-L-phenylglycine
(S)-2-AMino-2-(4-hydroxyphenyl)acetic acid
L-(+)-对羟基苯甘氨酸
CAS Number
22818-40-2
938-97-6
32462-30-9
EC Number
251-061-7
MDL Number
MFCD00065932
MFCD00004262
Beilstein Number
3589845
PubChem SID
160965781
46508228
24879955
46507906
46506018
PubChem CID
36143

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.7398199  H Acceptors
H Donor LogD (pH = 5.5) -1.7768811 
LogD (pH = 7.4) -1.7950249  Log P -1.7768551 
Molar Refractivity 42.3422 cm3 Polarizability 16.676826 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.44  LOG S -1.35 
Solubility (Water) 7.44e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240(dec.)°C expand Show data source
Optical Rotation
[α]20/D +158±3°, c = 1% in 1 M HCl expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (NT) expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO3 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02601 external link
Drug information: experimental
DrugBank - DB04291 external link
Drug information: experimental
DrugBank - DB04308 external link
Drug information: experimental
Sigma Aldrich - 56160 external link
Packaging
10, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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