isoquinolin-1-ol

• ChemBase ID: 68044
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1(nccc2ccccc12)O
• Canonical SMILES: Oc1nccc2c1cccc2
• InChI: InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
• InChIKey: VDBNYAPERZTOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-1-ol
• IUPAC Traditional name: isoquinolin-1-ol; 1-hydroxyisoquinoline
• Synonyms: 1-Hydroxyisoquinoline; 1-HIQ; Isocarbostyril; 1-Isoquinolinol; 1(2H)-Isoquinolinone; 1-Hydroxyisoquinoline; 1-Isoquinolinol; Isocarbostyril; 1-Hydroxyisoquinoline; 异喹诺酮; 1-异喹啉酚; 1(2H)-异喹啉酮; 1-异喹啉酚; 1-羟基异喹啉; 异喹诺酮; 1-羟基异喹啉

Database IDs

• CAS Number: 491-30-5
• EC Number: 207-732-1
• MDL Number: MFCD00006899
• Beilstein Number: 9287130; 2954
• PubChem SID: 24879392; 162033776; 24879394; 24849199
• PubChem CID: 10284

CALCULATED PROPERTIES

• Acid pKa: 11.858118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0349193
• LogD (pH = 7.4): 2.0359144
• Log P: 2.0359423
• Molar Refractivity: 42.6457 cm^3
• Polarizability: 17.594013 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214 °C(lit.); 212-215 °C; 212-215°C; 212-216 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); ≥99.0%; ≥99.0% (HPLC); 95+%; 97%; 98%
• Grade: matrix substance for MALDI-MS; purum
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤20 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤200 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• abs.: absorption/255 nm in accordance; extinction/337 nm ≥2000
• Empirical Formula (Hill Notation): C9H7NO

DETAILS

Sigma Aldrich - 152102

Packaging
1, 5, 10 g in glass bottle

Sigma Aldrich - 55433

Application
Found to be more sensitive than DHB for analysis of high mannose N-linked glycans. Used in analysis of peptidoglcyan muropeptides.1,2
Used as co-matrix with DHB for analysis of oligo-saccha-rides. Tolerant of buffers, salts, and sodium dodecyl sulfate (SDS).
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry

Sigma Aldrich - 55435

Application
Found to be more sensitive than DHB for analysis of high mannose N-linked glycans. Used in analysis of peptidoglcyan muropeptides.1,2