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26049-12-7 molecular structure
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(3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid

ChemBase ID: 812805
Molecular Formular: C9H11NO3
Molecular Mass: 181.18854
Monoisotopic Mass: 181.07389322
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(ccc1)O)N)O
Canonical SMILES:
OC(=O)C[C@@H](c1cccc(c1)O)N
InChI:
InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey:
NYHNEKBZZXSUNO-QMMMGPOBSA-N

Cite this record

CBID:812805 http://www.chembase.cn/molecule-812805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(3-HYDROXY-PHENYL)-PROPIONIC ACID
CAS Number
26049-12-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33491 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33491 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.568889  H Acceptors
H Donor LogD (pH = 5.5) -1.6964874 
LogD (pH = 7.4) -1.7029881  Log P -1.6939194 
Molar Refractivity 46.9665 cm3 Polarizability 18.510258 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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