4-benzyl-1-bromoisoquinolin-3-amine

• ChemBase ID: 79626
• Molecular Formular: C16H13BrN2
• Molecular Mass: 313.19182
• Monoisotopic Mass: 312.02621043
• SMILES: n1c(c2ccccc2c(c1N)Cc1ccccc1)Br
• Canonical SMILES: Nc1nc(Br)c2c(c1Cc1ccccc1)cccc2
• InChI: InChI=1S/C16H13BrN2/c17-15-13-9-5-4-8-12(13)14(16(18)19-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19)
• InChIKey: LWMHXKNKIWSCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-bromoisoquinolin-3-amine
• IUPAC Traditional name: 4-benzyl-1-bromoisoquinolin-3-amine
• Synonyms: 4-benzyl-1-bromoisoquinolin-3-amine

Database IDs

• CAS Number: 13130-81-9
• MDL Number: MFCD00102151
• PubChem SID: 162044389
• PubChem CID: 682544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5700555
• LogD (pH = 7.4): 4.5765667
• Log P: 4.5766506
• Molar Refractivity: 83.5674 cm^3
• Polarizability: 32.13464 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%