5-bromoquinazolin-4-amine

• ChemBase ID: 287920
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: Nc1c2c(Br)cccc2ncn1
• Canonical SMILES: Brc1cccc2c1c(N)ncn2
• InChI: InChI=1S/C8H6BrN3/c9-5-2-1-3-6-7(5)8(10)12-4-11-6/h1-4H,(H2,10,11,12)
• InChIKey: VMJYEOHNMHOAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinazolin-4-amine
• IUPAC Traditional name: 5-bromoquinazolin-4-amine
• Synonyms: 5-Bromoquinazolin-4-amine

Database IDs

• CAS Number: 1201784-87-3
• PubChem SID: 180673451
• PubChem CID: 56923674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.934023
• LogD (pH = 7.4): 1.9590183
• Log P: 1.9593468
• Molar Refractivity: 51.4372 cm^3
• Polarizability: 19.9238 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%