4-methylquinolin-2-ol

• ChemBase ID: 70598
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1c(cc(c2ccccc12)C)O
• Canonical SMILES: Oc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
• InChIKey: APLVPBUBDFWWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylquinolin-2-ol
• IUPAC Traditional name: 4-methyl-2-quinolinol
• Synonyms: 4-methyl-2-quinolinol; 4-Methylquinolin-2-ol; 2-Hydroxylepidine; 4-Methyl-2-quinolinol; 4-Methylcarbostyril; 2-Hydroxy-4-methylquinoline; 4-甲基-2-羟基喹啉; 4-甲基喹诺酮; 2-羟基-4-甲基喹啉

Database IDs

• CAS Number: 84909-43-3; 607-66-9
• EC Number: 210-139-0
• MDL Number: MFCD00006745
• Beilstein Number: 118331
• PubChem SID: 162036313; 24895639
• PubChem CID: 69088

CALCULATED PROPERTIES

• Acid pKa: 11.985382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.935211
• LogD (pH = 7.4): 2.9352028
• Log P: 2.935214
• Molar Refractivity: 47.3149 cm^3
• Polarizability: 19.359636 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223 °C(lit.); 223-228°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; 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9NO
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - H43601

Packaging
25 g in poly bottle