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118357-24-7 molecular structure
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(14S)-4-methyl-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: 130761
Molecular Formular: C17H20ClNO3
Molecular Mass: 321.7986
Monoisotopic Mass: 321.11317119
SMILES and InChIs

SMILES:
CN1CCC23c4c5ccc(c4OC2[C@H](C=CC3C1C5)O)O.Cl
Canonical SMILES:
O[C@H]1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O.Cl
InChI:
InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10?,11?,13-,16?,17?;/m0./s1
InChIKey:
XCKKIKBIPZJUET-MXXLTCJRSA-N

Cite this record

CBID:130761 http://www.chembase.cn/molecule-130761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(14S)-4-methyl-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
(14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol hydrochloride
Synonyms
Morphine-d3 hydrochloride solution
Morphine-d3 hydrochloride trihydrate
吗啡-d3 盐酸盐 溶液
7,8-二脱氢-4,5-环氧-17-(甲基-d3)吗啡喃-3,6-二醇
吗啡-d3 盐酸盐 三水合物
CAS Number
118357-24-7
EC Number
200-659-6
MDL Number
MFCD00150764
MFCD00133542
PubChem SID
162225039
24896839
24897004
PubChem CID
16219645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2556095  H Acceptors
H Donor LogD (pH = 5.5) -2.0906866 
LogD (pH = 7.4) -0.60061675  Log P 0.8952108 
Molar Refractivity 80.1224 cm3 Polarizability 30.698988 Å3
Polar Surface Area 52.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
22 expand Show data source
Safety Statements
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Drug Control
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
100 μg/mL in methanol expand Show data source
100 μg/mL±5% in methanol expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Isotopic Purity
98 atom % D expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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