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33402-03-8 molecular structure
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(2R,3R)-2,3-dihydroxybutanedioic acid; 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

ChemBase ID: 313107
Molecular Formular: C13H19NO8
Molecular Mass: 317.29186
Monoisotopic Mass: 317.11106657
SMILES and InChIs

SMILES:
c1c(cc(cc1)O)[C@H]([C@H](C)N)O.C(=O)([C@@H]([C@H](C(=O)O)O)O)O
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.C[C@@H]([C@@H](c1cccc(c1)O)O)N
InChI:
InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1
InChIKey:
VENXSELNXQXCNT-IJYXXVHRSA-N

Cite this record

CBID:313107 http://www.chembase.cn/molecule-313107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2,3-dihydroxybutanedioic acid; 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol
IUPAC Traditional name
L(+)-tartaric acid; metaraminol
Synonyms
Metaradrine Bitartrate
metaraminol bitartrate
CAS Number
33402-03-8

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4336 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.031579  H Acceptors
H Donor LogD (pH = 5.5) -2.383171 
LogD (pH = 7.4) -1.2987354  Log P -0.045079757 
Molar Refractivity 46.8936 cm3 Polarizability 18.594221 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
bitartrate expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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