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128-62-1 molecular structure
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(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 150229
Molecular Formular: C22H23NO7
Molecular Mass: 413.42052
Monoisotopic Mass: 413.14745208
SMILES and InChIs

SMILES:
CN1CCc2cc3c(c(c2[C@@H]1[C@@H]1c2ccc(c(c2C(=O)O1)OC)OC)OC)OCO3
Canonical SMILES:
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1
InChI:
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
InChIKey:
AKNNEGZIBPJZJG-MSOLQXFVSA-N

Cite this record

CBID:150229 http://www.chembase.cn/molecule-150229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
noscapine
Synonyms
(S,R)-Noscapine
(S,R)-诺司卡品
CAS Number
128-62-1
EC Number
204-899-2
MDL Number
MFCD00069316
PubChem SID
24862408
162244390
PubChem CID
275196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
363960 external link Add to cart Please log in.
Data Source Data ID
PubChem 275196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.593244  H Acceptors
H Donor LogD (pH = 5.5) 1.5909894 
LogD (pH = 7.4) 2.5351286  Log P 2.58071 
Molar Refractivity 107.0761 cm3 Polarizability 41.770374 Å3
Polar Surface Area 75.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174-176 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -200°, c = 1 in chloroform expand Show data source
RTECS
RD2625000 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
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
97% expand Show data source
Empirical Formula (Hill Notation)
C22H23NO7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 363960 external link
Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 363960.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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