Home > Compound List > Compound details
66491-03-0 molecular structure
click picture or here to close

7-amino-1,2,3,4-tetrahydroisoquinolin-1-one

ChemBase ID: 118450
Molecular Formular: C9H10N2O
Molecular Mass: 162.1885
Monoisotopic Mass: 162.07931295
SMILES and InChIs

SMILES:
C1(=O)c2c(ccc(c2)N)CCN1
Canonical SMILES:
Nc1ccc2c(c1)C(=O)NCC2
InChI:
InChI=1S/C9H10N2O/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4,10H2,(H,11,12)
InChIKey:
VNUQVKZHEBCTNT-UHFFFAOYSA-N

Cite this record

CBID:118450 http://www.chembase.cn/molecule-118450.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-1,2,3,4-tetrahydroisoquinolin-1-one
IUPAC Traditional name
7-amino-3,4-dihydro-2H-isoquinolin-1-one
Synonyms
7-amino-3,4-dihydroisoquinolin-1(2H)-one
7-amino-3,4-dihydro-1(2H)-isoquinolinone
7-amino-1,2,3,4-tetrahydroisoquinolin-1-one
7-AMINO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
CAS Number
66491-03-0
MDL Number
MFCD08437645
PubChem SID
162098593
PubChem CID
13152844

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.90731  H Acceptors
H Donor LogD (pH = 5.5) 0.25654307 
LogD (pH = 7.4) 0.2584997  Log P 0.25852472 
Molar Refractivity 48.0431 cm3 Polarizability 17.253016 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Partition Coefficient
0.476 expand Show data source
Hydrophobicity(logP)
0.089 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle