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312623-76-0 molecular structure
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(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzene-1-sulfonic acid

ChemBase ID: 139099
Molecular Formular: C19H23NO7S
Molecular Mass: 409.45342
Monoisotopic Mass: 409.11952308
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.COc1cc2c(cc1OC)CN[C@@H](C2)C(=O)O
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.COc1cc2C[C@H](NCc2cc1OC)C(=O)O
InChI:
InChI=1S/C12H15NO4.C7H8O3S/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKey:
LUNPMLXZNDGGGY-FVGYRXGTSA-N

Cite this record

CBID:139099 http://www.chembase.cn/molecule-139099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 4-methylbenzene-1-sulfonic acid
IUPAC Traditional name
(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; toluenesulfonic acid
Synonyms
(S)-(-)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid p-toluenesulfonic acid salt
(S)-(-)-1,2,3,4-四氢-6,7-二甲氧基-3-异喹啉羧酸 对甲苯磺酸盐
CAS Number
312623-76-0
MDL Number
MFCD01321369
PubChem SID
162233349
PubChem CID
22831474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
480630 external link Add to cart Please log in.
Data Source Data ID
PubChem 22831474 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)
Melting Point
182-188 °C(lit.) expand Show data source
Optical Rotation
[α]22/D -63°, c = 1 in 1 M HCl expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H15NO4 · C7H8O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480630 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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