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224785-91-5 molecular structure
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2-hydroxy-2-[4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)phenyl]acetic acid

ChemBase ID: 170755
Molecular Formular: C9H10O5
Molecular Mass: 204.12862903
Monoisotopic Mass: 204.07295245
SMILES and InChIs

SMILES:
[13cH]1[13cH][13c]([13c]([13cH][13c]1C(O)C(=O)O)OC)O
Canonical SMILES:
CO[13c]1[13cH][13c]([13cH][13cH][13c]1O)C(C(=O)O)O
InChI:
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey:
CGQCWMIAEPEHNQ-WBJZHHNVSA-N

Cite this record

CBID:170755 http://www.chembase.cn/molecule-170755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-2-[4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
IUPAC Traditional name
hydroxy[4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)phenyl]acetic acid
Synonyms
Levitra, Valdenafil
Vardenafil, Hydrochloride SaltDiscontinued See V098001
α,4-Dihydroxy-3-methoxybenzeneacetic Acid-13C6
(+/-)-Vanilmandelic Acid-13C6
(4-Hydroxy-3-methoxyphenyl)glycolic Acid-13C6
3-Methoxy-4-hydroxyphenyl-hydroxyacetic Acid-13C6
HMMA-13C6
VMA-13C6
Vanilinmandelic Acid-13C6
dl-Vanillomandelic Acid-13C6
4-Hydroxy-3-methoxymandelic Acid-13C6
CAS Number
224785-91-5
PubChem SID
164226665
PubChem CID
46783231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46783231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1136312  H Acceptors
H Donor LogD (pH = 5.5) -1.9234009 
LogD (pH = 7.4) -3.0261636  Log P 0.43459907 
Molar Refractivity 47.1479 cm3 Polarizability 18.376032 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White to Off-White Cyrstalline Solid expand Show data source
Melting Point
192°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946333 external link
A labelled metabolite of catecholamines.
Toronto Research Chemicals - V098000 external link
A phsphodiesterase 5 inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Canfell, P., et al.: Clin. Chem., 32, 222 (1986)
  • • Nunez, C., et al.: Eur. J .Clin. Chem. Clin. Biochem., 32, 461 (1986)
  • • Weise, M., et al.: J. Clin. Endocrinol. Metab., 87, 1955 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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