1-(4-amino-3,5-dichlorophenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 157511
• Molecular Formular: C12H19Cl3N2O
• Molecular Mass: 313.65106
• Monoisotopic Mass: 312.05629628
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O.Cl
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
• InChIKey: OPXKTCUYRHXSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol hydrochloride
• Synonyms: Clenbuterol-d9 hydrochloride; 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butyl-d9-amino)ethanol hydrochloride; 1-(4-氨基-3,5-二氯苯基)-2-(叔丁基-d9-氨基)乙醇 盐酸盐; 克伦特罗-d9 盐酸盐

Database IDs

• CAS Number: 184006-60-8
• MDL Number: MFCD16294267
• PubChem SID: 162251648
• PubChem CID: 71312532

CALCULATED PROPERTIES

• Acid pKa: 14.0623045
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.854669
• LogD (pH = 7.4): 0.1435546
• Log P: 2.3343828
• Molar Refractivity: 73.3841 cm^3
• Polarizability: 28.41921 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (isotopic purity); ≥98.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C12D9H9Cl2N2O · HCl