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1087-69-0 molecular structure
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(1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene hydrochloride

ChemBase ID: 157716
Molecular Formular: C17H24ClNO
Molecular Mass: 293.83156
Monoisotopic Mass: 293.15464207
SMILES and InChIs

SMILES:
COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.Cl
Canonical SMILES:
COc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1.Cl
InChI:
InChI=1S/C17H23NO.ClH/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13;/h5-6,11,14,16,18H,2-4,7-10H2,1H3;1H/t14-,16+,17+;/m0./s1
InChIKey:
IBNAJETZECTKHN-DYWKTHLTSA-N

Cite this record

CBID:157716 http://www.chembase.cn/molecule-157716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene hydrochloride
IUPAC Traditional name
3-methoxymorphinan hydrochloride
Synonyms
(+)-cis-1,3,4,9,10,10a-Hexahydro-6-methoxy-2H-10,4a-iminoethanophenanthrene
(+)-3-Methoxymorphinan hydrochloride
(±)-顺式-1,3,4,9,10,10a-六氢-6-甲氧基-2H-10,4a-亚氨基乙醇菲
3-甲氧基吗啡喃 盐酸盐
CAS Number
1087-69-0
PubChem SID
162251853
24277991
PubChem CID
11565569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 11565569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.11707455  LogD (pH = 7.4) 0.42981237 
Log P 3.1107264  Molar Refractivity 77.2685 cm3
Polarizability 30.460522 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
white powder expand Show data source
UN Number
2811 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
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Empirical Formula (Hill Notation)
C17H23NO · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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