2-chloro-5H,6H-benzo[h]quinazoline

• ChemBase ID: 180340
• Molecular Formular: C12H9ClN2
• Molecular Mass: 216.66626
• Monoisotopic Mass: 216.04542598
• SMILES: n1c(ncc2CCc3c(c12)cccc3)Cl
• Canonical SMILES: Clc1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C12H9ClN2/c13-12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)15-12/h1-4,7H,5-6H2
• InChIKey: NBVWPKBPZNKRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,6H-benzo[h]quinazoline
• IUPAC Traditional name: 2-chloro-5H,6H-benzo[h]quinazoline
• Synonyms: 2-Chloro-5,6-dihydrobenzo[h]quinazoline

Database IDs

• CAS Number: 13036-53-8
• PubChem SID: 164236250
• PubChem CID: 53486027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5544782
• LogD (pH = 7.4): 3.5544784
• Log P: 3.5544784
• Molar Refractivity: 61.2653 cm^3
• Polarizability: 24.288662 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true