6-aminoisoquinolin-1-ol

• ChemBase ID: 288872
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: Nc1cc2c(cc1)c(O)ncc2
• Canonical SMILES: Nc1ccc2c(c1)ccnc2O
• InChI: InChI=1S/C9H8N2O/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,10H2,(H,11,12)
• InChIKey: IZATWLMRJBAQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminoisoquinolin-1-ol
• IUPAC Traditional name: 6-aminoisoquinolin-1-ol
• Synonyms: 6-Aminoisoquinolin-1-ol

Database IDs

• CAS Number: 216099-46-6
• MDL Number: MFCD12547311
• PubChem SID: 180674403
• PubChem CID: 51342001

CALCULATED PROPERTIES

• Acid pKa: 12.146902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2061689
• LogD (pH = 7.4): 1.206998
• Log P: 1.2070163
• Molar Refractivity: 47.3461 cm^3
• Polarizability: 18.70021 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%