2-amino-1,4-dihydroquinolin-4-one

• ChemBase ID: 134544
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1ccc2c(c1)c(=O)cc([nH]2)N
• Canonical SMILES: Nc1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
• InChIKey: LWGUCIXHBVVATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-amino-1H-quinolin-4-one
• Synonyms: 2-Amino-4-1H-quinolinone; 2-氨基-4-1H-喹啉酮

Database IDs

• CAS Number: 42712-64-1
• MDL Number: MFCD06200689
• PubChem SID: 24880848; 162228820
• PubChem CID: 594793

CALCULATED PROPERTIES

• Acid pKa: 12.534251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4464034
• LogD (pH = 7.4): 1.4481609
• Log P: 1.4487306
• Molar Refractivity: 57.9547 cm^3
• Polarizability: 17.202578 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• 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: 97%
• Empirical Formula (Hill Notation): C9H8N2O