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938-97-6 molecular structure
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2-amino-2-(4-hydroxyphenyl)acetic acid

ChemBase ID: 43745
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
C(=O)(C(c1ccc(cc1)O)N)O
Canonical SMILES:
OC(=O)C(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)
InChIKey:
LJCWONGJFPCTTL-UHFFFAOYSA-N

Cite this record

CBID:43745 http://www.chembase.cn/molecule-43745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(4-hydroxyphenyl)acetic acid
IUPAC Traditional name
4-hydroxyphenylglycine
@4-hydroxyphenylglycine
Synonyms
2-Amino-2-(4-hydroxyphenyl)acetic acid
4-[Amino(carboxy)methyl]phenol
Amino(4-hydroxyphenyl)acetic acid
CAS Number
938-97-6
MDL Number
MFCD00065931
PubChem SID
162048508
PubChem CID
92143

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

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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