1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 109048
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
• InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 1,3-dihydroquinazoline-2,4-dione
• Synonyms: Quinazoline-2,4(1H,3H)-dione; BENZOYLENEUREA; 2,4(1H,3H)-Quinazolinedione; Benzoyleneurea; 2,4(1H,3H)-喹唑啉二酮; 亚苯甲酰基脲

Database IDs

• CAS Number: 86-96-4
• EC Number: 201-712-6
• MDL Number: MFCD00006699
• Beilstein Number: 383776
• PubChem SID: 162094734; 24848378
• PubChem CID: 64048

CALCULATED PROPERTIES

• Acid pKa: 9.662499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.396918
• LogD (pH = 7.4): 1.3946093
• Log P: 1.3969476
• Molar Refractivity: 43.7761 cm^3
• Polarizability: 15.51655 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 300 °C(lit.)

Safety Information

• RTECS: VA1390000
• German water hazard class: 2
• TSCA Listed: 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

MP Biomedicals - 05209632

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 142026

Packaging
25, 100 g in poly bottle