3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione

HCID 78766

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Basic information

CAS: 5081-87-8
Standard SMILES: O=c1[nH]c2ccccc2c(=O)n1CCCl
InChIKey: HWFSVCPXNLEACG-UHFFFAOYSA-N
Molecular formula: C10H9ClN2O2
Average molar mass: 224.64 g/mol
Monoisotopic mass: 224.03525521

Names & identifiers

Preferred name: 3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
IUPAC: 3-(2-chloroethyl)-1H-quinazoline-2,4-dione
English name: 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione
Molecular formula: C10H9ClN2O2
Molecular weight: 224.64

Names & synonyms

3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedioneEINECS 225-795-33-(2-Chloroethyl)(1H,3H)quinazoline-2,4-dioneRefChem:490876225-795-35081-87-83-(2-chloroethyl)quinazoline-2,4(1h,3h)-dione3-(2-chloroethyl)-1H-quinazoline-2,4-dioneMFCD00044732DTXSID50577573-(2-chloroethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione2,4(1H,3H)-Quinazolinedione, 3-(2-chloroethyl)-

Show more names

TIMTEC-BB SBB003327LABOTEST-BB LT004408223-(2-CHLOROETHYL)QUINAZOLIN-2,4-DIONE3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione,99%3-(2-CHLOROETHYL)-2,4(1H,3H)-QUINAZOLINE- DIONE 99%

3-(2-Chloro-ethyl)-1H-quinazoline-2,4-dione3-(2-chloroethyl)-2-hydroxy-4(3H)-quinazolinoneC8N42EH58LCHEMBL159446SCHEMBL4199990DTXCID6031546SCHEMBL305812533-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline

Database identifiers

CAS: 5081-87-8
PubChem CID: 78766
DTXSID: DTXSID5057757
ChEMBL: CHEMBL159446
UNII: C8N42EH58L
EC Number: 225-795-3
Nikkaji: J203.288K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 195 · 195-197 °C (lit.)
Density: 1.358 · 1.358
vapor pressure: 0 · 0-0Pa at 20-25℃
refractive index: 1.579 · 1.5790 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Solid:particulate/powder
pka: 12 · 12+-.0.20(Predicted)
InChI: 1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
InChIKey: HWFSVCPXNLEACG-UHFFFAOYSA-N
SMILES: ClCCN1C(=O)Nc2ccccc2C1=O
LogP: 1.4 at · 1.4 at pH7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: T,Xn
Risk Statements: 45 · 45-23/24/25-22
Safety Statements: 53 · 53-36/37/39-24/25-23
WGK Germany: 3 · 3
HS Code: 29335995 · 29335995
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 21-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19396

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk: 3
hs_code: 29335995
risk_code: 45-23/24/25-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xn
safety_code: 53-36/37/39-24/25-23
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione is used in preparation of Ketanserin.

Uses3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione may be used in the synthesis of ketanserin .

General Description3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione is a quinazolinedione derivative. It has been synthesized by reacting ethyl-2-aminobenzoate with ethyl chloroformate and ethanol amine.