4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 131782
• Molecular Formular: C14H22ClN3O3
• Molecular Mass: 315.79578
• Monoisotopic Mass: 315.13496926
• SMILES: CC(C)(C)NCC(COc1cccc2c1[nH]c(=O)[nH]2)O.Cl
• Canonical SMILES: OC(COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C.Cl
• InChI: InChI=1S/C14H21N3O3.ClH/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10;/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19);1H
• InChIKey: YQVFCYCTITZLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-1,3-benzodiazol-2-one hydrochloride
• Synonyms: (±)-CGP-12177 hydrochloride; 4-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-1, 3-dihydro-2H-benzimidazol-2-one hydrochloride; (±)-CGP-12177A

Database IDs

• CAS Number: 64208-32-8
• MDL Number: MFCD00069230
• PubChem SID: 24277768; 162226059
• PubChem CID: 11957517

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1552944
• LogD (pH = 7.4): -1.2613672
• Log P: 1.0469594
• Molar Refractivity: 78.9505 cm^3
• Polarizability: 29.49098 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.145285

PROPERTIES

Physical Property

• Solubility: DMSO: >10 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 ... ADRB1(153), ADRB2(154), ADRB3(155)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - C125

Biochem/physiol Actions
β-adrenoceptor nonconventional partial agonist.