4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol hydrochloride

• ChemBase ID: 163854
• Molecular Formular: C12H20ClNO3
• Molecular Mass: 261.7451
• Monoisotopic Mass: 261.11317119
• SMILES: c1(c(ccc(c1)C(O)CNC(C)(C)C)O)O.Cl
• Canonical SMILES: OC(c1ccc(c(c1)O)O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H19NO3.ClH/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;/h4-6,11,13-16H,7H2,1-3H3;1H
• InChIKey: GWQNMEFTYFDDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol hydrochloride
• IUPAC Traditional name: 4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol hydrochloride
• Synonyms: 4-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,2-benzenediol Hydrochloride; (+/-)-α-[(tert-Butylamino)methyl]-3,4-dihydroxy-benzyl Alcohol Hydrochloride; (+/-)-N-t-Butylnoradrenaline Hydrochloride; (+/-)-tert-Butyl Noradrenaline Hydrochloride; dl-1-(3,4-Dihydroxyphenyl)-2-tert-butylaminoethanol Hydrochloride; dl-N-tert-Butylnorepinephrine Hydrochloride; Colterol Hydrochloride

Database IDs

• CAS Number: 52872-37-4
• PubChem SID: 162257989
• PubChem CID: 71314579

CALCULATED PROPERTIES

• Acid pKa: 9.886488
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8311591
• LogD (pH = 7.4): -0.778624
• Log P: 0.46289223
• Molar Refractivity: 63.0359 cm^3
• Polarizability: 24.727076 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Beige Solid
• Melting Point: >152°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - C215850

Colterol is β-Adrenergic agonist, and a metabolite of Bitolterol [30392-41-7].

REFERENCES

• Kusayama, T., et al.: Biol. Pharm. Bull.,17, 1023 (1994)
• Zhao, Y., et al.: Eur. J. Med. Chem., 38, 939 (1994)