3-(hydroxymethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 44079
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CO
• Canonical SMILES: OCc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H9NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-5,12H,6H2,(H,11,13)
• InChIKey: VHJYMYGHHCHEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1H-quinolin-2-one
• Synonyms: 3-(Hydroxymethyl)-2(1H)-quinolinone; 3-(hydroxymethyl)-1,2-dihydroquinolin-2-one; 1,2-Dihydro-3-(hydroxymethyl)-2-oxoquinoline; 3-(Hydroxymethyl)quinolin-2(1H)-one

Database IDs

• CAS Number: 90097-45-3
• MDL Number: MFCD06200995
• PubChem SID: 162048842
• PubChem CID: 2764578

CALCULATED PROPERTIES

• Acid pKa: 13.427057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71192163
• LogD (pH = 7.4): 0.7119213
• Log P: 0.7119217
• Molar Refractivity: 51.411 cm^3
• Polarizability: 18.610537 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C; 200°C; 239 - 241°C
• Hydrophobicity(logP): -0.226

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%