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14198-28-8 molecular structure
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(1R,9R,13R)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride

ChemBase ID: 130663
Molecular Formular: C17H24ClNO
Molecular Mass: 293.83156
Monoisotopic Mass: 293.15464207
SMILES and InChIs

SMILES:
C[C@H]1[C@H]2Cc3ccc(cc3[C@@]1(CCN2CC=C)C)O.Cl
Canonical SMILES:
C=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C.Cl
InChI:
InChI=1S/C17H23NO.ClH/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17;/h4-6,11-12,16,19H,1,7-10H2,2-3H3;1H/t12-,16+,17+;/m0./s1
InChIKey:
ZTGMHFIGNYXMJV-YGCKJKTASA-N

Cite this record

CBID:130663 http://www.chembase.cn/molecule-130663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,13R)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride
IUPAC Traditional name
alazocine hydrochloride
Synonyms
(-)-NANM
(-)-SKF-10047
(-)-N-Allylnormetazocine hydrochloride
(2α,6α)-1,2,3,4,5,6-六氢-6,11-二甲基-3-(2-丙烯基)-2,6-亚甲基-3-喷他佐辛-8-醇
(-)-N-丙烯基去甲变肾上腺素 盐酸盐
CAS Number
14198-28-8
MDL Number
MFCD00078553
PubChem SID
162224941
24890515
PubChem CID
13286168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13286168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 3.3593044  Molar Refractivity 79.8438 cm3
Polarizability 30.888481 Å3 Polar Surface Area 23.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.346238  H Acceptors
H Donor LogD (pH = 5.5) 0.30034623 
LogD (pH = 7.4) 1.6692182 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]22/D -89.3°, c = 1 in ethanol(lit.) 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
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H312 + H332 expand Show data source
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A124 external link
Other Notes
活性稍低的对映体。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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