3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one hydrochloride

• ChemBase ID: 153825
• Molecular Formular: C19H21Cl2NO2
• Molecular Mass: 366.28154
• Monoisotopic Mass: 365.09493428
• SMILES: CN(C)CCC1(Cc2ccccc2C(=O)O1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: CN(CCC1(OC(=O)c2c(C1)cccc2)c1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C19H20ClNO2.ClH/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19;/h3-10H,11-13H2,1-2H3;1H
• InChIKey: AJPGLOWFIBOGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one hydrochloride
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-2-benzopyran-1-one hydrochloride
• Synonyms: (±)-3-(4-Chlorophenyl)-3-(2-(dimethylamino)ethyl)isochroman-1-one hydrochloride; AC-7954

Database IDs

• CAS Number: 477313-09-0
• MDL Number: MFCD07784497
• PubChem SID: 162247964; 24724382
• PubChem CID: 9907171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.90560955
• LogD (pH = 7.4): 2.3754
• Log P: 4.207269
• Molar Refractivity: 93.2546 cm^3
• Polarizability: 36.198566 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ~28 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... UTS2R(2837)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H20ClNO2 · HCl

DETAILS

Sigma Aldrich - A0355

Biochem/physiol Actions
GPR14 / urotensin-UII (UII) receptor agonist.