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42712-64-1 molecular structure
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2-amino-1,4-dihydroquinolin-4-one

ChemBase ID: 134544
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)cc([nH]2)N
Canonical SMILES:
Nc1cc(=O)c2c([nH]1)cccc2
InChI:
InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
InChIKey:
LWGUCIXHBVVATR-UHFFFAOYSA-N

Cite this record

CBID:134544 http://www.chembase.cn/molecule-134544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1,4-dihydroquinolin-4-one
IUPAC Traditional name
2-amino-1H-quinolin-4-one
Synonyms
2-Amino-4-1H-quinolinone
2-氨基-4-1H-喹啉酮
CAS Number
42712-64-1
MDL Number
MFCD06200689
PubChem SID
24880848
162228820
PubChem CID
594793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
576255 external link Add to cart Please log in.
Data Source Data ID
PubChem 594793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.534251  H Acceptors
H Donor LogD (pH = 5.5) 1.4464034 
LogD (pH = 7.4) 1.4481609  Log P 1.4487306 
Molar Refractivity 57.9547 cm3 Polarizability 17.202578 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8N2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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