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51-42-3 molecular structure
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(2S,3S)-2,3-dimethylbutanedioic acid; 4-[(2S)-1-(methylamino)propan-2-yl]benzene-1,2-diol

ChemBase ID: 112511
Molecular Formular: C16H25NO6
Molecular Mass: 327.3728
Monoisotopic Mass: 327.16818753
SMILES and InChIs

SMILES:
C[C@@H]([C@H](C)C(=O)O)C(=O)O.CNC[C@@H](C)c1ccc(O)c(O)c1
Canonical SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)C)C.CNC[C@H](c1ccc(c(c1)O)O)C
InChI:
InChI=1S/C10H15NO2.C6H10O4/c1-7(6-11-2)8-3-4-9(12)10(13)5-8;1-3(5(7)8)4(2)6(9)10/h3-5,7,11-13H,6H2,1-2H3;3-4H,1-2H3,(H,7,8)(H,9,10)/t7-;3-,4-/m10/s1
InChIKey:
INFIGXCDUBMKBB-QOXRBVBGSA-N

Cite this record

CBID:112511 http://www.chembase.cn/molecule-112511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2,3-dimethylbutanedioic acid; 4-[(2S)-1-(methylamino)propan-2-yl]benzene-1,2-diol
IUPAC Traditional name
(2S,3S)-2,3-dimethylbutanedioic acid; 4-[(2S)-1-(methylamino)propan-2-yl]benzene-1,2-diol
Synonyms
D-EPINEPHRINE BITARTRATE
CAS Number
51-42-3
PubChem SID
162097545
PubChem CID
71299782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224486 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.26645  H Acceptors
H Donor LogD (pH = 5.5) -1.641282 
LogD (pH = 7.4) -0.94835883  Log P 0.6360881 
Molar Refractivity 52.4944 cm3 Polarizability 20.348747 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224486 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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