Home > Compound List > Compound details
15676-23-0 molecular structure
click picture or here to close

(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol hydrobromide

ChemBase ID: 134256
Molecular Formular: C16H22BrNO
Molecular Mass: 324.25598
Monoisotopic Mass: 323.08847633
SMILES and InChIs

SMILES:
c1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.Br
Canonical SMILES:
Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](C2)NCC1.Br
InChI:
InChI=1S/C16H21NO.BrH/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12;/h4-5,10,13,15,17-18H,1-3,6-9H2;1H/t13-,15+,16+;/m1./s1
InChIKey:
LJAQABDSIONCIU-KHUAAREISA-N

Cite this record

CBID:134256 http://www.chembase.cn/molecule-134256.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol hydrobromide
IUPAC Traditional name
(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol hydrobromide
Synonyms
(+)-9α,13α,14α-Morphinan-3-ol
(+)-3-Hydroxymorphinan hydrobromide
CAS Number
15676-23-0
PubChem SID
162228533
PubChem CID
71308782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H156 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.889251  H Acceptors
H Donor LogD (pH = 5.5) -0.26205033 
LogD (pH = 7.4) 0.30359328  Log P 2.3568482 
Molar Refractivity 72.7862 cm3 Polarizability 28.541584 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 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, Gloves expand Show data source
Description
neurotrophic to dopaminergic neurons expand Show data source

DETAILS

DETAILS

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