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82586-62-7 molecular structure
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(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

ChemBase ID: 178289
Molecular Formular: C12H16ClNO4
Molecular Mass: 273.71274
Monoisotopic Mass: 273.07678568
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C[C@@H](NC2)C(=O)O)OC)OC.Cl
Canonical SMILES:
COc1cc2C[C@@H](NCc2cc1OC)C(=O)O.Cl
InChI:
InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);1H/t9-;/m1./s1
InChIKey:
ROWPWZMWICGKBY-SBSPUUFOSA-N

Cite this record

CBID:178289 http://www.chembase.cn/molecule-178289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
IUPAC Traditional name
(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
Synonyms
(S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid Hydrochloride
(3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid Hydrochloride
CAS Number
82586-62-7
PubChem SID
164234199
PubChem CID
71752419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293190 external link Add to cart
PubChem 71752419 external link
Data Source Data ID Price
TRC
T293190 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3215396  H Acceptors
H Donor LogD (pH = 5.5) -1.5250267 
LogD (pH = 7.4) -1.5323375  Log P -1.5250138 
Molar Refractivity 61.3719 cm3 Polarizability 24.06908 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
258-261°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T293190 external link
Moexipril intermediate.

REFERENCES

REFERENCES

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  • • Klutchko, S., et al.: J. Med. Chem., 29, 1953 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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