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1071504-81-8 molecular structure
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N-(2-hydroxyethyl)-N-methyl-7,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxamide

ChemBase ID: 167616
Molecular Formular: C17H19N3O2
Molecular Mass: 297.35166
Monoisotopic Mass: 297.14772686
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(Nc1c(C2)cccn1)C(=O)N(CCO)C
Canonical SMILES:
OCCN(C(=O)C1Nc2ncccc2Cc2c1cccc2)C
InChI:
InChI=1S/C17H19N3O2/c1-20(9-10-21)17(22)15-14-7-3-2-5-12(14)11-13-6-4-8-18-16(13)19-15/h2-8,15,21H,9-11H2,1H3,(H,18,19)
InChIKey:
UVYLJXBAHSKFIZ-UHFFFAOYSA-N

Cite this record

CBID:167616 http://www.chembase.cn/molecule-167616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-hydroxyethyl)-N-methyl-7,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxamide
IUPAC Traditional name
N-(2-hydroxyethyl)-N-methyl-7,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-10-carboxamide
Synonyms
10,11-Dihydro-N-(2-hydroxyethyl)-N-methyl-5H-pyrido[2,3-c][2]benzazepine-10-carboxamide
CAS Number
1071504-81-8
PubChem SID
162261749
PubChem CID
46783625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449105 external link Add to cart
PubChem 46783625 external link
Data Source Data ID Price
TRC
D449105 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.910274  H Acceptors
H Donor LogD (pH = 5.5) 0.22158588 
LogD (pH = 7.4) 1.2190247  Log P 1.3060775 
Molar Refractivity 86.438 cm3 Polarizability 32.22727 Å3
Polar Surface Area 65.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D449105 external link
Intermediate in the preparation of Mirtazapine Impurity C

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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