6-bromo-N-methylquinazolin-2-amine

• ChemBase ID: 290622
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: CNc1ncc2cc(Br)ccc2n1
• Canonical SMILES: CNc1ncc2c(n1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrN3/c1-11-9-12-5-6-4-7(10)2-3-8(6)13-9/h2-5H,1H3,(H,11,12,13)
• InChIKey: SVCYTTMHAGTBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-methylquinazolin-2-amine
• IUPAC Traditional name: 6-bromo-N-methylquinazolin-2-amine
• Synonyms: 6-Bromo-N-methylquinazolin-2-amine

Database IDs

• CAS Number: 882670-77-1
• PubChem SID: 180676153
• PubChem CID: 16086082

CALCULATED PROPERTIES

• Acid pKa: 16.684689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3439627
• LogD (pH = 7.4): 2.3453615
• Log P: 2.3453794
• Molar Refractivity: 56.5631 cm^3
• Polarizability: 21.745508 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%