isoquinolin-5-ol

• ChemBase ID: 67113
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1nccc2c(cccc12)O
• Canonical SMILES: Oc1cccc2c1ccnc2
• InChI: InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H
• InChIKey: CSNXUYRHPXGSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-5-ol
• IUPAC Traditional name: isoquinolin-5-ol
• Synonyms: 5-isoquinolinol; isoquinolin-5-ol; 5-Isoquinolinol; 5-Hydroxyisoquinoline; NSC 51787; 5-Hydroxyisoquinoline; Isoquinolin-5-ol; 5-Hydroxy-2-azanaphthalene; 5-Hydroxyisoquinoline 90%; 5-异喹啉醇; 5-羟基异喹啉

Database IDs

• CAS Number: 2439-04-5
• EC Number: 219-456-9
• MDL Number: MFCD00006906
• PubChem SID: 24895571; 162032849
• PubChem CID: 30386

CALCULATED PROPERTIES

• Acid pKa: 9.450011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3929899
• LogD (pH = 7.4): 1.4369944
• Log P: 1.4414848
• Molar Refractivity: 42.3322 cm^3
• Polarizability: 17.59222 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid
• Melting Point: 213-215°C

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 95+%; tech. 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C9H7NO

DETAILS

Sigma Aldrich - H33207

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - H953260

Reagent used in the preparation of PARP inhibitor.

REFERENCES

• Tran, T., et al.: Bioorg. Med. Chem. Lett., 19, 5250 (2009)
• Bodendiek, S., et al.: Eur. J. Med. Chem., 44, 1838 (2009)