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5584-16-7 molecular structure
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3-amino-6-chloro-3,4-dihydroquinazolin-4-one

ChemBase ID: 251959
Molecular Formular: C8H6ClN3O
Molecular Mass: 195.60574
Monoisotopic Mass: 195.01993951
SMILES and InChIs

SMILES:
c1(=O)c2c(ncn1N)ccc(c2)Cl
Canonical SMILES:
Clc1ccc2c(c1)c(=O)n(cn2)N
InChI:
InChI=1S/C8H6ClN3O/c9-5-1-2-7-6(3-5)8(13)12(10)4-11-7/h1-4H,10H2
InChIKey:
ZBLKVISBOLRJDY-UHFFFAOYSA-N

Cite this record

CBID:251959 http://www.chembase.cn/molecule-251959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-6-chloro-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
3-amino-6-chloroquinazolin-4-one
Synonyms
3-amino-6-chloroquinazolin-4(3H)-one
CAS Number
5584-16-7
MDL Number
MFCD07838465
PubChem SID
164307869
PubChem CID
8893233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23786 external link Add to cart Please log in.
Data Source Data ID
PubChem 8893233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0315853  LogD (pH = 7.4) 1.0323017 
Log P 1.0323107  Molar Refractivity 52.1883 cm3
Polarizability 18.335041 Å3 Polar Surface Area 58.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.036 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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