3-(2-chloroethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 83883
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1(c(=O)[nH]c2c(cccc2)c1=O)CCCl
• Canonical SMILES: ClCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(2-chloroethyl)-1H-quinazoline-2,4-dione
• Synonyms: 3-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline; 3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione; 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione; 3-(2-chloroethyl)-2,4(1H,3H)-quinazolinedione; 3-(2-氯乙基)-2,4(1H,3H)-喹唑啉二酮

Database IDs

• CAS Number: 5081-87-8
• EC Number: 225-795-3
• MDL Number: MFCD00044732
• PubChem SID: 162071000; 24866776
• PubChem CID: 78766

CALCULATED PROPERTIES

• Acid pKa: 11.424407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.285113
• LogD (pH = 7.4): 2.2850745
• Log P: 2.2851136
• Molar Refractivity: 58.0161 cm^3
• Polarizability: 21.057865 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-197°C; 195-197 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• German water hazard class: 3

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C10H9ClN2O2

DETAILS

Sigma Aldrich - 427705

Packaging
5 g in glass bottle