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81264-57-5 molecular structure
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(12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,16,18-hexaene hydrochloride

ChemBase ID: 153958
Molecular Formular: C20H22ClNO2
Molecular Mass: 343.84718
Monoisotopic Mass: 343.13390663
SMILES and InChIs

SMILES:
CCCN1CCc2cccc3c2[C@H]1Cc1c3c2c(cc1)OCO2.Cl
Canonical SMILES:
CCCN1CCc2c3[C@H]1Cc1ccc4c(c1c3ccc2)OCO4.Cl
InChI:
InChI=1S/C20H21NO2.ClH/c1-2-9-21-10-8-13-4-3-5-15-18(13)16(21)11-14-6-7-17-20(19(14)15)23-12-22-17;/h3-7,16H,2,8-12H2,1H3;1H/t16-;/m1./s1
InChIKey:
QRTFNNCNSYALRJ-PKLMIRHRSA-N

Cite this record

CBID:153958 http://www.chembase.cn/molecule-153958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,16,18-hexaene hydrochloride
IUPAC Traditional name
(12R)-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),2(10),3(7),8,16,18-hexaene hydrochloride
Synonyms
(-)-MDO-NPA hydrochloride
(-)-MDO-NPA 盐酸盐
CAS Number
81264-57-5
MDL Number
MFCD00069308
PubChem SID
162248097
PubChem CID
13533181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 13533181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4463899  LogD (pH = 7.4) 3.2150877 
Log P 4.2039757  Molar Refractivity 91.0658 cm3
Polarizability 36.58451 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250-252 °C 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
Empirical Formula (Hill Notation)
C20H21NO2 · xHCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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