5H,6H-benzo[h]quinazolin-2-amine

• ChemBase ID: 40423
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: c12nc(ncc2CCc2c1cccc2)N
• Canonical SMILES: Nc1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C12H11N3/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,7H,5-6H2,(H2,13,14,15)
• InChIKey: JBTKXKYATFWBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H-benzo[h]quinazolin-2-amine
• IUPAC Traditional name: 5H,6H-benzo[h]quinazolin-2-amine
• Synonyms: 5,6-Dihydrobenzo[h]quinazolin-2-amine

Database IDs

• CAS Number: 66521-84-4
• MDL Number: MFCD00139519
• PubChem SID: 162045186
• PubChem CID: 2763483

CALCULATED PROPERTIES

• Acid pKa: 17.236843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4859428
• LogD (pH = 7.4): 2.4956627
• Log P: 2.495788
• Molar Refractivity: 60.4131 cm^3
• Polarizability: 23.463501 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 196 °C; 193-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%