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16659-88-4 molecular structure
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1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide

ChemBase ID: 138984
Molecular Formular: C16H18BrNO4
Molecular Mass: 368.22242
Monoisotopic Mass: 367.04192006
SMILES and InChIs

SMILES:
c1cc(c(cc1CC1c2cc(c(cc2CCN1)O)O)O)O.Br
Canonical SMILES:
Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O.Br
InChI:
InChI=1S/C16H17NO4.BrH/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12;/h1-2,6-8,12,17-21H,3-5H2;1H
InChIKey:
WAADYLVPNMRUKN-UHFFFAOYSA-N

Cite this record

CBID:138984 http://www.chembase.cn/molecule-138984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide
IUPAC Traditional name
tetrahydropapaveroline hydrobromide
Synonyms
Norlaudanosoline hydrobromide
Tetrahydropapaveroline hydrobromide
1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide
四氢罂粟林 氢溴酸盐
四氢维洛林 氢溴酸盐
CAS Number
16659-88-4
MDL Number
MFCD00012742
PubChem SID
162233235
PubChem CID
2724278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.300947  H Acceptors
H Donor LogD (pH = 5.5) -0.59823596 
LogD (pH = 7.4) 0.87644356  Log P 1.8392326 
Molar Refractivity 79.577 cm3 Polarizability 30.35143 Å3
Polar Surface Area 92.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
277 - 279°C expand Show data source
277 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
1.004 expand Show data source
European Hazard Symbols
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 expand Show data source
Safety Statements
36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Salt Data
HBr expand Show data source
Empirical Formula (Hill Notation)
C16H17NO4 · HBr expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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