quinazoline

• ChemBase ID: 69717
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: n1cncc2ccccc12
• Canonical SMILES: c1ccc2c(c1)ncnc2
• InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
• InChIKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazoline
• IUPAC Traditional name: quinazoline
• Synonyms: Quinazoline; phenmiazine; benzo-1,3-diazine; 1,3-Benzodiazine; Benzopyrimidine; Quinazoline; 1,3-苯并二嗪; 苯并嘧啶; 喹唑啉

Database IDs

• CAS Number: 253-82-7
• EC Number: 205-965-3
• MDL Number: MFCD00006712
• Beilstein Number: 109370
• Merck Index: 148053
• PubChem SID: 162035442; 24847559
• PubChem CID: 9210
• CHEBI ID: 36621
• CHEMBL: 301359
• Chemspider ID: 8855
• Wikipedia Title: Quinazoline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4248561
• LogD (pH = 7.4): 1.4250599
• Log P: 1.4250625
• Molar Refractivity: 38.8005 cm^3
• Polarizability: 16.119816 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C; 46-48 °C(lit.)
• Boiling Point: 243 °C(lit.); 243°C
• Flash Point: 106 °C; 106°C(224°F); 222.8 °F
• pKa: 3.51

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C8H6N2

DETAILS

MP Biomedicals - 02152008

Purity: 98%

Sigma Aldrich - 123323

Packaging
1, 5 g in glass bottle