Home > Compound List > Compound details
133005-41-1 molecular structure
click picture or here to close

(1S,9S,13S)-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: 155477
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+;/m1./s1
InChIKey:
ZTGMHFIGNYXMJV-XSCGHNKWSA-N

Cite this record

CBID:155477 http://www.chembase.cn/molecule-155477.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S,13S)-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
(1S,9S,13S)-1,13-dimethyl-10-(prop-2-en-1-yl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol hydrochloride
Synonyms
(+)-NANM hydrochloride
SKF-10047
SKF10047
[2S-(2α, 6α,11R*)]-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-propenyl)-2,6-methano-3-benzazocin-8-ol hydrochloride
(+)-N-Allylnormetazocine hydrochloride
CAS Number
133005-41-1
MDL Number
MFCD00078552
PubChem SID
24278250
162249615
PubChem CID
13286169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A114 external link Add to cart Please log in.
Data Source Data ID
PubChem 13286169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.346238  H Acceptors
H Donor LogD (pH = 5.5) 0.30034623 
LogD (pH = 7.4) 1.6692182  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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]21/D +90.6°, c = 1 in ethanol(lit.) expand Show data source
MSDS Link
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
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
room temp expand Show data source
Gene Information
human ... OPRS1(10280) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H23NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A114 external link
Biochem/physiol Actions
Selective σ1 receptor agonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle