6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 149502
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: COc1cc2c(cc1OC)[nH]c(=O)[nH]c2=O
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC
• InChI: InChI=1S/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14)
• InChIKey: KWNQIIMVPSMYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6,7-dimethoxy-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6,7-Dimethoxy-2,4-quinazolinedione; 6,7-Dimethoxyquinazoline-2,4-dione; 6,7-Dimethoxyquinazoline-2,4-dione; 6,7-二甲氧基-2,4-喹唑啉二酮; 6,7-二甲氧基喹唑啉-2,4-二酮

Database IDs

• CAS Number: 28888-44-0
• EC Number: 249-288-1
• MDL Number: MFCD00023889
• Beilstein Number: 204597
• PubChem SID: 162243667; 24859779
• PubChem CID: 120081

CALCULATED PROPERTIES

• Acid pKa: 9.585127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0815698
• LogD (pH = 7.4): 1.078812
• Log P: 1.0816051
• Molar Refractivity: 56.7025 cm^3
• Polarizability: 20.627062 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H10N2O4

DETAILS

Sigma Aldrich - 329258

Packaging
5, 25 g in glass bottle