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70589-51-4 molecular structure
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3-amino-2-(propan-2-yl)-3,4-dihydroquinazolin-4-one

ChemBase ID: 139938
Molecular Formular: C11H13N3O
Molecular Mass: 203.24042
Monoisotopic Mass: 203.10586205
SMILES and InChIs

SMILES:
CC(C)c1nc2ccccc2c(=O)n1N
Canonical SMILES:
CC(c1nc2ccccc2c(=O)n1N)C
InChI:
InChI=1S/C11H13N3O/c1-7(2)10-13-9-6-4-3-5-8(9)11(15)14(10)12/h3-7H,12H2,1-2H3
InChIKey:
LCQQIOWBOMPHSJ-UHFFFAOYSA-N

Cite this record

CBID:139938 http://www.chembase.cn/molecule-139938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-(propan-2-yl)-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
3-amino-2-isopropylquinazolin-4-one
Synonyms
3-Amino-2-isopropyl-4(3H)-quinazolinone
3-氨基-2-异丙基-4(3H)-喹唑啉酮
CAS Number
70589-51-4
MDL Number
MFCD00274259
PubChem SID
24868256
162234184
PubChem CID
5188211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
450642 external link Add to cart Please log in.
Data Source Data ID
PubChem 5188211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.718561  LogD (pH = 7.4) 1.7204627 
Log P 1.7204869  Molar Refractivity 61.0754 cm3
Polarizability 21.928434 Å3 Polar Surface Area 58.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-106 °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
99% expand Show data source
Empirical Formula (Hill Notation)
C11H13N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 450642 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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