3-[2-(diethylamino)ethyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrochloride

• ChemBase ID: 145806
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: CCN(CC)CCc1c(c2ccc(cc2oc1=O)O)C.Cl
• Canonical SMILES: CCN(CCc1c(=O)oc2c(c1C)ccc(c2)O)CC.Cl
• InChI: InChI=1S/C16H21NO3.ClH/c1-4-17(5-2)9-8-14-11(3)13-7-6-12(18)10-15(13)20-16(14)19;/h6-7,10,18H,4-5,8-9H2,1-3H3;1H
• InChIKey: RLJNKMCFVQMDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(diethylamino)ethyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 3-[2-(diethylamino)ethyl]-7-hydroxy-4-methylchromen-2-one hydrochloride
• Synonyms: 3-[2-(Diethylamino)ethyl]-7-hydroxy-4-methylcoumarin hydrochloride; 3-[2-(二乙氨基)乙基]-7-羟基-4-甲基香豆素 盐酸盐

Database IDs

• CAS Number: 15776-59-7
• EC Number: 239-872-4
• MDL Number: MFCD00006855
• PubChem SID: 24851169; 162240008
• PubChem CID: 5731423

CALCULATED PROPERTIES

• Acid pKa: 7.755176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50774026
• LogD (pH = 7.4): 1.0112216
• Log P: 1.31073
• Molar Refractivity: 79.9223 cm^3
• Polarizability: 30.716402 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-287 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Salt Data: HCl
• Empirical Formula (Hill Notation): C16H21NO3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 188611

Packaging
1 g in glass bottle