1-(4-amino-3,5-dichlorophenyl)-2-{[(2H7)propan-2-yl]amino}ethan-1-ol

• ChemBase ID: 157239
• Molecular Formular: C11H16Cl2N2O
• Molecular Mass: 263.16354
• Monoisotopic Mass: 262.0639685
• SMILES: CC(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)C
• InChI: InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3
• InChIKey: JXUDZCJTCKCTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-{[(^2H₇)propan-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-[(^2H₇)propan-2-ylamino]ethanol
• Synonyms: 1-(4-Amino-3,5-dichlorophenyl)-2-isopropyl-d7-aminoethanol; Clenproperol-d7; 4-Amino-3,5-dichloro-α-[[(1-methylethyl-d7)amino]methyl]benzenemethanol; 4-Amino-3,5-dichloro-α-[(isopropylamino-d7)methyl]benzylalcohol; NAB 277-d7; Clenproperol-d7; 1-(4-氨基-3,5-二氯苯基)-2-异丙基-d7-氨基乙醇; 克伦丙罗-d7

Database IDs

• CAS Number: 1173021-09-4
• MDL Number: MFCD11975210
• PubChem SID: 162251376
• PubChem CID: 71312434

CALCULATED PROPERTIES

• Acid pKa: 14.062702
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1234332
• LogD (pH = 7.4): -0.05171899
• Log P: 2.053806
• Molar Refractivity: 68.7459 cm^3
• Polarizability: 26.585243 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 109-111°C
• Mass Shift: M+7

Safety Information

• Storage Condition: -20°C Freezer
• 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
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C11D7H9Cl2N2O

DETAILS

Sigma Aldrich - 32828

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

Toronto Research Chemicals - C573002

A labelled related drug of Clenbuterol (C569998), a β-agonist which can be used as a growth promoter in farm animals.

REFERENCES

• Mosbach, K., et al.: Biotechnology, 14, 163 (1996)
• Rashid, B., et al.: J. Pharm. Biomed. Anal., 21, 635 (1996)
• Brambilla, G., et al.: Toxicol. Lett., 114, 47 (1996)