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3372-02-9 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 hydrochloride

ChemBase ID: 131734
Molecular Formular: C16H18ClNO3
Molecular Mass: 307.77202
Monoisotopic Mass: 307.09752112
SMILES and InChIs

SMILES:
c1cc(c2c3c1C[C@H]1[C@H]4[C@]3(CCN1)[C@@H](O2)[C@H](C=C4)O)O.Cl
Canonical SMILES:
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O.Cl
InChI:
InChI=1S/C16H17NO3.ClH/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;1H/t9-,10+,12-,15-,16-;/m0./s1
InChIKey:
HQNHDHNPDOTERW-VIGPQYPBSA-N

Cite this record

CBID:131734 http://www.chembase.cn/molecule-131734.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 hydrochloride
IUPAC Traditional name
N-normorphine hydrochloride
Synonyms
Normorphine hydrochloride monohydrate
去甲吗啡 盐酸盐 一水合物
CAS Number
3372-02-9
EC Number
222-152-9
PubChem SID
162226011
PubChem CID
21124389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N5135 external link Add to cart Please log in.
Data Source Data ID
PubChem 21124389 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)
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
36/37/39 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
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

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N5135 external link
Biochem/physiol Actions
麻醉镇痛剂

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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