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132836-42-1(anhydrous) molecular structure
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1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrate hydrobromide

ChemBase ID: 154662
Molecular Formular: C20H22BrNO3
Molecular Mass: 404.29758
Monoisotopic Mass: 403.07830557
SMILES and InChIs

SMILES:
c1ccc2c(c1)cccc2CC1c2cc(c(cc2CCN1)O)O.O.Br
Canonical SMILES:
Oc1cc2CCNC(c2cc1O)Cc1cccc2c1cccc2.O.Br
InChI:
InChI=1S/C20H19NO2.BrH.H2O/c22-19-11-15-8-9-21-18(17(15)12-20(19)23)10-14-6-3-5-13-4-1-2-7-16(13)14;;/h1-7,11-12,18,21-23H,8-10H2;1H;1H2
InChIKey:
QHCUNMLYODPTIU-UHFFFAOYSA-N

Cite this record

CBID:154662 http://www.chembase.cn/molecule-154662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrate hydrobromide
IUPAC Traditional name
1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrate hydrobromide
Synonyms
1,2,3,4-Tetrahydro-1-(1-naphthalenylmethyl)-6,7-Isoquinolinediol hydrobromide monohydrate
YS-49 monohydrate
CAS Number
132836-42-1(anhydrous)
MDL Number
MFCD16875442
PubChem SID
162248800
PubChem CID
71311929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Y1521 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.687348  H Acceptors
H Donor LogD (pH = 5.5) 0.95171845 
LogD (pH = 7.4) 2.3515866  Log P 3.5044541 
Molar Refractivity 92.0654 cm3 Polarizability 36.705853 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
solid expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C20H19NO2 · HBr · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Y1521 external link
Biochem/physiol Actions
YS-49 protects cells from oxidant injury; anti-inflammatory agent; activator of PI3K/Akt signaling. YS-49, an analog of higenamine, induces heme oxygenase (HO-1) in endothelial cells and protects cells from oxidant injury. The compound was reported to inhibit Ang II-stimulated VSMC proliferation through HO-1 production, which inhibits both the JNK pathway and ROS production. A study (JPET) reported that CKD712 (S-YS-49) confer cardiac protection and anti-inflammatory via activation of the PI3K signal pathway. These effects were antagonized by a PI3K inhibitor, wortmannin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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