2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol

• ChemBase ID: 157242
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: CC(C)(CO)NCC(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: OCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C
• InChI: InChI=1S/C12H18Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,10,16-18H,5-6,15H2,1-2H3
• InChIKey: BWURCANZQUYPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol
• IUPAC Traditional name: 2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol
• Synonyms: 2-[2-(4-Amino-3,5-dichlorophenyl)-2-hydroxyethylamino]-2-methyl-1-propanol; Hydroxymethylclenbuterol; 4-Amino-3,5-dichloro-α-[[(2-hydroxy-1,1-dimethylethyl)amino]methyl]benzenemethanol; NA 1141; HMCBT; Hydroxymethyl Clenbuterol; 羟甲基克伦特罗

Database IDs

• CAS Number: 38339-18-3
• MDL Number: MFCD01657521
• Beilstein Number: 2854376
• PubChem SID: 162251379
• PubChem CID: 217252

CALCULATED PROPERTIES

• Acid pKa: 13.987854
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7836424
• LogD (pH = 7.4): -0.36911243
• Log P: 1.2874727
• Molar Refractivity: 74.9278 cm^3
• Polarizability: 29.074846 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DA4726800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H18Cl2N2O2

DETAILS

Sigma Aldrich - 32826

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H948060

A β-agonist which can be used as a growth promoter in farm animals. Other β2-Agonists with effects on animal growth are: Mabuterol (M104000), Mapenterol (M187000), Clenproperol (C573000), Terbutaline (T109750), Clenbuterol (C569998), Salbutamol (A514500),

REFERENCES

• Horiba, M., et al.: Arzneim.-Forsch., 34, 1668 (1984)
• Martinez-Navarro, J., et al.: Lancet, 336, 1311 (1984)
• Morgan, D., et al.: Clin. Pharmacokinet., 18, 270 (1984)