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20925-64-8 molecular structure
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7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

ChemBase ID: 256989
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
c12c(cc(c(c1)OC)OC)CCNC(=O)C2
Canonical SMILES:
COc1cc2CC(=O)NCCc2cc1OC
InChI:
InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKey:
RXKTVGMZJMDNLF-UHFFFAOYSA-N

Cite this record

CBID:256989 http://www.chembase.cn/molecule-256989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
IUPAC Traditional name
7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one
Synonyms
7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one
7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one
CAS Number
20925-64-8
MDL Number
MFCD01830853
PubChem SID
164312899
PubChem CID
11401769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11401769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.004391  H Acceptors
H Donor LogD (pH = 5.5) 0.7522735 
LogD (pH = 7.4) 0.75227344  Log P 0.75227356 
Molar Refractivity 60.3205 cm3 Polarizability 23.216845 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
192 - 194°C expand Show data source
Hydrophobicity(logP)
0.463 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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