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6700-34-1 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 hydrate hydrobromide

ChemBase ID: 130881
Molecular Formular: C18H28BrNO2
Molecular Mass: 370.32442
Monoisotopic Mass: 369.13034114
SMILES and InChIs

SMILES:
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1c3cc(cc1)OC.O.Br
Canonical SMILES:
COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](C2)N(CC1)C.O.Br
InChI:
InChI=1S/C18H25NO.BrH.H2O/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;1H2/t15-,17+,18+;;/m1../s1
InChIKey:
STTADZBLEUMJRG-IKNOHUQMSA-N

Cite this record

CBID:130881 http://www.chembase.cn/molecule-130881.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 hydrate hydrobromide
IUPAC Traditional name
dextromethorphan hydrate hydrobromide
Synonyms
d-3-Methoxy-N-methylmorphinan hydrobromide monohydrate
(9S,13S,14S)-3-Methoxy-17-methylmorphinan hydrobromide
Dextromethorphan hydrobromicum
(9α,13α,14α)-3-Methoxy-17-methylmorphinan Hydrobromide Hydrate
3-Methoxy-17-methyl-9α,13α,14α-morphinan Hydrobromide Hydrate
(+)-3-Methoxy-N-methylmorphinan Hydrobromide Monohydrate
Dextromethorphan Hydrobromide Monohydrate
Dextromethorphan hydrobromide monohydrate
Dextromethorphan hydrobromide
氢溴酸右美沙芬
(9S,13S,14S)-3-Methoxy-17-methylmorphinan 氢溴酸盐
右美沙芬 氢溴酸盐 一水合物
右美沙芬 氢溴酸盐 一水合物
右美沙芬 氢溴酸盐
CAS Number
6700-34-1
MDL Number
MFCD02173901
Beilstein Number
6453793
PubChem SID
24894320
24887637
162225159
24278363
24893336
PubChem CID
5462351

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

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
116-119°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Drug Control
USDEA Schedule II expand Show data source
Gene Information
human ... GRIN1(2902), GRIN2A(2903), GRIN2B(2904), GRIN2C(2905), GRIN2D(2906), GRIN3A(116443), GRIN3B(116444) expand Show data source
Purity
≥99% (TLC) expand Show data source
Grade
analytical standard expand Show data source
Ph Eur expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
vial of 2 g expand Show data source
Suitability
meets USP testing specifications expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Pharmacopeia Traceability
traceable to PhEur D0740000 expand Show data source
traceable to USP 1181007 expand Show data source
Empirical Formula (Hill Notation)
C18H25NO · HBr · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - D2531 external link
Biochem/physiol Actions
Allosteric antagonist at NMDA-controlled ion channels; antagonist at voltage-dependent channels
Sigma Aldrich - D1053 external link
包装
Supplied in amber screw-cap vials
Toronto Research Chemicals - D299455 external link
An antitussive drug. Orally active synthetic morphine analog. Analgesic (narcotic). Racemethorphan and levomethorpham are controlled substances (opiates).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hafliger, et al.: Helv. Chim. Acta, 39, 2053 (1956)
  • • Cox, B.M., et al.: Br. J. Pharmacol. Chemother., 27, 81 (1956)
  • • Hou, Chia-Hui; Tzeng, J., et al.: Eur. J. Pharmacol., 544, 10 (1956)
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PATENTS

PATENTS

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INTERNET

INTERNET

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