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73942-87-7 molecular structure
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7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

ChemBase ID: 87391
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
O(c1cc2c(cc1OC)CC(=O)NC=C2)C
Canonical SMILES:
COc1cc2CC(=O)NC=Cc2cc1OC
InChI:
InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKey:
CPNZASIAJKSBBH-UHFFFAOYSA-N

Cite this record

CBID:87391 http://www.chembase.cn/molecule-87391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
IUPAC Traditional name
7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one
Synonyms
1,3-Dihydro-7,8-dimethoxybenzo[d]azepin-2-one
1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one
7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one
7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
CAS Number
73942-87-7
PubChem SID
162074494
PubChem CID
1482373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.2594595  H Acceptors
H Donor LogD (pH = 5.5) 0.84695256 
LogD (pH = 7.4) 0.846952  Log P 0.84695256 
Molar Refractivity 60.4136 cm3 Polarizability 23.043478 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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