7-chloroisoquinolin-1-ol

• ChemBase ID: 294238
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: Oc1nccc2c1cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)c(O)ncc2
• InChI: InChI=1S/C9H6ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
• InChIKey: YWUCOQGBXQHOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroisoquinolin-1-ol
• IUPAC Traditional name: 7-chloroisoquinolin-1-ol
• Synonyms: 7-Chloroisoquinolin-1-ol; 7-CHLORO-1-HYDROXYISOQUINOLINE

Database IDs

• CAS Number: 24188-74-7
• MDL Number: MFCD08436984
• PubChem SID: 180679769
• PubChem CID: 10012505

CALCULATED PROPERTIES

• Acid pKa: 11.682193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6398633
• LogD (pH = 7.4): 2.6399632
• Log P: 2.639987
• Molar Refractivity: 47.4505 cm^3
• Polarizability: 19.405869 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%