2-amino-5-(1-hydroxy-2-{[(2H7)propan-2-yl]amino}ethyl)benzonitrile

• ChemBase ID: 157454
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: CC(C)NCC(c1ccc(c(c1)C#N)N)O
• Canonical SMILES: N#Cc1cc(ccc1N)C(CNC(C)C)O
• InChI: InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
• InChIKey: BUXRLJCGHZZYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(1-hydroxy-2-{[(^2H₇)propan-2-yl]amino}ethyl)benzonitrile
• IUPAC Traditional name: 2-amino-5-{1-hydroxy-2-[(^2H₇)propan-2-ylamino]ethyl}benzonitrile
• Synonyms: 2-Amino-5-(1-hydroxy-2-isopropyl-d7-aminoethyl)benzonitrile; Cimaterol-d7; 2-Amino-5-[1-hydroxy-2-[(1-methylethyl-d7)amino]ethyl]benzonitrile; CL 263780-d7; Cimaterol-d7; 2-氨基-5-(1-羟基-2-异丙基-d7-氨基乙基)苯甲腈; 西马特罗-d7

Database IDs

• CAS Number: 1228182-44-2
• MDL Number: MFCD16652571
• PubChem SID: 162251591
• PubChem CID: 71312506

CALCULATED PROPERTIES

• Acid pKa: 14.111284
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4809568
• LogD (pH = 7.4): -1.4402385
• Log P: 0.7018129
• Molar Refractivity: 64.8579 cm^3
• Polarizability: 24.646114 Å^3
• Polar Surface Area: 82.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 164-166°C
• Mass Shift: M+7

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D7H10N3O

DETAILS

Sigma Aldrich - 32569

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

Toronto Research Chemicals - C441602

A labelled β-adrenergic agonist, related to Clenbuterol and Mabuterol. A repartitioning agent.

REFERENCES

• Engelhardt, G., et al.: Arzneim.-Forsch., 34, 1625 (1984)