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912-60-7 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 hydrochloride

ChemBase ID: 313112
Molecular Formular: C22H24ClNO7
Molecular Mass: 449.88146
Monoisotopic Mass: 449.12412979
SMILES and InChIs

SMILES:
c12c(cc3c(c1OC)[C@@H](N(CC3)C)[C@@H]1c3c(C(=O)O1)c(c(cc3)OC)OC)OCO2.Cl
Canonical SMILES:
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
InChI:
InChI=1S/C22H23NO7.ClH/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;1H/t17-,18+;/m1./s1
InChIKey:
MFLVZFXCSKVCSH-URBRKQAFSA-N

Cite this record

CBID:313112 http://www.chembase.cn/molecule-313112.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 hydrochloride
IUPAC Traditional name
noscapine hydrochloride
Synonyms
noscapine hydrochloride
CAS Number
912-60-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S4363 external link Add to cart
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Data Source Data ID

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

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
hydrochloride expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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