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466-97-7 molecular structure
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(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol

ChemBase ID: 130683
Molecular Formular: C16H17NO3
Molecular Mass: 271.31108
Monoisotopic Mass: 271.12084341
SMILES and InChIs

SMILES:
c1cc(c2c3c1C[C@H]1[C@H]4[C@]3(CCN1)[C@@H](O2)[C@H](C=C4)O)O
Canonical SMILES:
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O
InChI:
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1
InChIKey:
ONBWJWYUHXVEJS-ZTYRTETDSA-N

Cite this record

CBID:130683 http://www.chembase.cn/molecule-130683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol
IUPAC Traditional name
N-normorphine
Synonyms
Normorphine
去甲吗啡
CAS Number
466-97-7
EC Number
207-381-4
MDL Number
MFCD00069318
PubChem SID
162224961
24897470
PubChem CID
5462508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N121 external link Add to cart Please log in.
Data Source Data ID
PubChem 5462508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.472726  H Acceptors
H Donor LogD (pH = 5.5) -2.4067447 
LogD (pH = 7.4) -1.7316455  Log P 0.26351154 
Molar Refractivity 74.8277 cm3 Polarizability 28.86012 Å3
Polar Surface Area 61.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
QC7814000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1544 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
Risk Statements
26/27/28 expand Show data source
Safety Statements
53-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P302 + P350-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1544 6.1/PG 3 expand Show data source
Drug Control
USDEA Schedule I; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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