4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 79862
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1(c(=O)cc(c2ccccc12)O)C
• Canonical SMILES: Oc1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3
• InChIKey: RTNPPPQVXREFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-1-methylquinolin-2-one
• Synonyms: 4-HYDROXY-N-METHYL-2-QUINOLONE; 4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one; 4-Hydroxy-1-methyl-2(1H)-quinolone; 4-羟基-N-甲基-2-喹啉

Database IDs

• CAS Number: 1677-46-9
• EC Number: 216-830-3
• MDL Number: MFCD00024052
• PubChem SID: 162044625; 24850250
• PubChem CID: 54686436

CALCULATED PROPERTIES

• Acid pKa: 7.348192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7015535
• LogD (pH = 7.4): 0.38067928
• Log P: 0.7076615
• Molar Refractivity: 50.2874 cm^3
• Polarizability: 18.602612 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-258°C; 269-271 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: FG7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H9NO2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05210652

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 168696

Packaging
5 g in glass bottle