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313222-95-6 molecular structure
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(1S)-1-{[(2R,3S,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate dihydrochloride

ChemBase ID: 151482
Molecular Formular: C29H44Cl2N2O5
Molecular Mass: 571.57606
Monoisotopic Mass: 570.26272788
SMILES and InChIs

SMILES:
CC[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1C[C@H]1c2cc(c(cc2CCN1)OC)OC)OC)OC.O.Cl.Cl
Canonical SMILES:
CC[C@@H]1CN2CCc3c([C@H]2C[C@H]1C[C@@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.O.Cl.Cl
InChI:
InChI=1S/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m1.../s1
InChIKey:
IZTPMTAWOCEKKM-MZRUSFJHSA-N

Cite this record

CBID:151482 http://www.chembase.cn/molecule-151482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-{[(2R,3S,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate dihydrochloride
IUPAC Traditional name
(1S)-1-{[(2R,3S,11bR)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate dihydrochloride
Synonyms
(+)-Emetine dihydrochloride hydrate
CAS Number
313222-95-6
EC Number
206-259-8
PubChem SID
162245635
24853118
PubChem CID
71311519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
219282 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1466281  LogD (pH = 7.4) 1.8145052 
Log P 4.488257  Molar Refractivity 139.7507 cm3
Polarizability 54.64073 Å3 Polar Surface Area 52.19 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
235 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D +9.0°, c = 1 in H2O expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1544 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
26/27/28-36/37/38 expand Show data source
Safety Statements
7/9-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H315-H319-H330-H335 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P301 + P310-P302 + P350 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1544 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C29H40N2O4 · 2HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 219282 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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