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125-69-9 molecular structure
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(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene hydrobromide

ChemBase ID: 131002
Molecular Formular: C18H26BrNO
Molecular Mass: 352.30914
Monoisotopic Mass: 351.11977646
SMILES and InChIs

SMILES:
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1c3cc(cc1)OC.Br
Canonical SMILES:
COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](C2)N(CC1)C.Br
InChI:
InChI=1S/C18H25NO.BrH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H/t15-,17+,18+;/m1./s1
InChIKey:
MISZALMBODQYFT-URVXVIKDSA-N

Cite this record

CBID:131002 http://www.chembase.cn/molecule-131002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene hydrobromide
IUPAC Traditional name
dextromethorphan hydrobromide
Synonyms
Dextromethorphan hydrobromide
右美沙芬 氢溴酸盐
CAS Number
125-69-9
EC Number
204-750-1
MDL Number
MFCD00269810
PubChem SID
162225280
PubChem CID
5464025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D115 external link Add to cart Please log in.
Data Source Data ID
PubChem 5464025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.050376788  LogD (pH = 7.4) 1.0825826 
Log P 3.4937744  Molar Refractivity 82.5632 cm3
Polarizability 32.306057 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
QD0222000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36/37 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, Faceshields, Gloves expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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