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69847-45-6 molecular structure
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sodium (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

ChemBase ID: 293200
Molecular Formular: C9H10NNaO3
Molecular Mass: 203.17037
Monoisotopic Mass: 203.05583747
SMILES and InChIs

SMILES:
O=C([O-])[C@@H](N)Cc1ccc(O)cc1.[Na+]
Canonical SMILES:
N[C@H](C(=O)[O-])Cc1ccc(cc1)O.[Na+]
InChI:
InChI=1S/C9H11NO3.Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h1-4,8,11H,5,10H2,(H,12,13);/q;+1/p-1/t8-;/m0./s1
InChIKey:
YODUIMCJDQUOPA-QRPNPIFTSA-M

Cite this record

CBID:293200 http://www.chembase.cn/molecule-293200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
IUPAC Traditional name
sodium L-tyrosinate(1-)
Synonyms
Sodium (S)-2-amino-3-(4-hydroxyphenyl)propanoate
CAS Number
69847-45-6
MDL Number
MFCD00037203
PubChem SID
180678731
PubChem CID
23704861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD249918 Please log in.
Data Source Data ID
PubChem 23704861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9998473  H Acceptors
H Donor LogD (pH = 5.5) -1.4884841 
LogD (pH = 7.4) -1.495157  Log P -1.488594 
Molar Refractivity 57.9343 cm3 Polarizability 18.399931 Å3
Polar Surface Area 86.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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