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93117-08-9 molecular structure
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5-amino-1,2-dihydroisoquinolin-1-one

ChemBase ID: 69008
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
c1(=O)[nH]ccc2c(cccc12)N
Canonical SMILES:
Nc1cccc2c1cc[nH]c2=O
InChI:
InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)
InChIKey:
SVASVGVAQIVSEZ-UHFFFAOYSA-N

Cite this record

CBID:69008 http://www.chembase.cn/molecule-69008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
5-amino-2H-isoquinolin-1-one
Synonyms
5-Aminoisoquinolin-1(2H)-one
5-Amino-2H-isoquinoin-1-one
CAS Number
93117-08-9
MDL Number
MFCD06198896
PubChem SID
162034738
PubChem CID
2072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.738567  H Acceptors
H Donor LogD (pH = 5.5) 0.4940725 
LogD (pH = 7.4) 0.4952865  Log P 0.49530378 
Molar Refractivity 48.1362 cm3 Polarizability 17.08364 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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