quinazolin-4-ol

• ChemBase ID: 85820
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1c(c2ccccc2nc1)O
• Canonical SMILES: Oc1ncnc2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
• InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinazolin-4-ol
• IUPAC Traditional name: 4-quinazolinol
• Synonyms: 4-Quinazolinol; 4-Hydroxyquinazoline; Quinazolin-4-ol; 4-Hydroxyquinazoline; 4-羟基喹唑啉

Database IDs

• CAS Number: 491-36-1; 17227-47-3
• EC Number: 207-735-8
• MDL Number: MFCD00511302
• Beilstein Number: 118473
• PubChem SID: 162072936
• PubChem CID: 63112

CALCULATED PROPERTIES

• Acid pKa: 12.639323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.715951
• LogD (pH = 7.4): 1.7159523
• Log P: 1.7159548
• Molar Refractivity: 41.0949 cm^3
• Polarizability: 16.67039 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219°C

Safety Information

• Storage Warning: Irritant
• RTECS: VA2300000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%

DETAILS

MP Biomedicals - 05203653

MP Biomedicals Rare Chemical collection