8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase ID: 133611
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: CC[C@@H]([C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C.Cl
• Canonical SMILES: CC[C@@H]([C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C.Cl
• InChI: InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H/t12-,16+;/m0./s1
• InChIKey: AEQDBKHAAWUCMT-CVHDTDHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: Pro-Air hydrochloride
• Synonyms: erythro-8-Hydroxy-5-[1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone; Procaterol hydrochloride

Database IDs

• CAS Number: 62929-91-3
• EC Number: 263-763-0
• MDL Number: MFCD04221378
• PubChem SID: 24899017; 162227888
• PubChem CID: 43091

CALCULATED PROPERTIES

• Acid pKa: 8.519182
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.2235061
• LogD (pH = 7.4): -0.0811332
• Log P: 0.88412946
• Molar Refractivity: 84.5808 cm^3
• Polarizability: 31.786533 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VC8296000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - P9180

Biochem/physiol Actions
β2-adrenoceptor agonist; bronchodilator.