1,6-dibromoisoquinolin-3-amine

• ChemBase ID: 287916
• Molecular Formular: C9H6Br2N2
• Molecular Mass: 301.96534
• Monoisotopic Mass: 299.8897722
• SMILES: Nc1cc2c(ccc(Br)c2)c(Br)n1
• Canonical SMILES: Brc1ccc2c(c1)cc(nc2Br)N
• InChI: InChI=1S/C9H6Br2N2/c10-6-1-2-7-5(3-6)4-8(12)13-9(7)11/h1-4H,(H2,12,13)
• InChIKey: QWCRSSNILAZCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dibromoisoquinolin-3-amine
• IUPAC Traditional name: 1,6-dibromoisoquinolin-3-amine
• Synonyms: 1,6-Dibromoisoquinolin-3-amine

Database IDs

• CAS Number: 925672-85-1
• MDL Number: MFCD09999214
• PubChem SID: 180673447
• PubChem CID: 16049917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2517684
• LogD (pH = 7.4): 3.2535858
• Log P: 3.253609
• Molar Refractivity: 61.453 cm^3
• Polarizability: 23.758293 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%