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

ChemBase ID: 103317
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-/m1/s1
InChIKey:
LJCWONGJFPCTTL-SSDOTTSWSA-N

Cite this record

CBID:103317 http://www.chembase.cn/molecule-103317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid
IUPAC Traditional name
D-4-hydroxyphenylglycine
Synonyms
(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid
(R)-2-amino-2-(4-hydroxyphenyl)acetic acid
4-Hydroxy-D-phenylglycine
(R)-(-)-alpha-Amino-(4-hydroxyphenyl)acetic acid
H-D-Phg(4-OH)-OH
(-)-4-Hydroxy-D-phenylglycine
D-(-)-p-HYDROXYPHENYLGLYCINE
D-对羟基苯甘氨酸
D-(-)-4-羟基苯甘氨酸
CAS Number
22818-40-2
EC Number
245-247-7
MDL Number
MFCD00004262
Beilstein Number
2210998
PubChem SID
162090578
24852886
PubChem CID
89853

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~240 °C (dec.) expand Show data source
240 °C (dec.)(lit.) expand Show data source
ca 240°C dec. expand Show data source
Optical Rotation
[α]20/D -158±3°, c = 1% in 1 M HCl expand Show data source
[α]23/D -158±3°, c = 1 in 1 M HCl expand Show data source
-156 (c=1 in 1N HCl) expand Show data source
Hydrophobicity(logP)
-2.362 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
≥98.0% (CHN) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H4CH(NH2)CO2H expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151305 external link
Intermediate for synthesis of penicillin, amoxicillin and other antibiotics
Sigma Aldrich - 215333 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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