4-[(1R)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]benzene-1,2-diol

• ChemBase ID: 138722
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: CC(C)NC[C@@H](c1ccc(c(c1)O)O)O
• Canonical SMILES: CC(NC[C@@H](c1ccc(c(c1)O)O)O)C
• InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
• InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]benzene-1,2-diol
• IUPAC Traditional name: (-)-isoproterenol
• Synonyms: (R)-(-)-Isoproterenol; (R)-(-)-异丙去甲肾上腺素

Database IDs

• CAS Number: 51-31-0
• MDL Number: MFCD00002202
• PubChem SID: 162232973
• PubChem CID: 443372

CALCULATED PROPERTIES

• Acid pKa: 9.814519
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1009066
• LogD (pH = 7.4): -0.9903411
• Log P: 0.24020568
• Molar Refractivity: 58.3977 cm^3
• Polarizability: 22.887892 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DO1751000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H17NO3