(2S,3S)-2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]benzene-1,2-diol

• ChemBase ID: 131812
• Molecular Formular: C15H23NO9
• Molecular Mass: 361.34442
• Monoisotopic Mass: 361.13728132
• SMILES: CC(C)NC[C@@H](c1ccc(c(c1)O)O)O.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](C(=O)O)O)O.CC(NC[C@@H](c1ccc(c(c1)O)O)O)C
• InChI: InChI=1S/C11H17NO3.C4H6O6/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;5-1(3(7)8)2(6)4(9)10/h3-5,7,11-15H,6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m00/s1
• InChIKey: LBOPECYONBDFEM-RWALOXMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2,3-dihydroxybutanedioic acid; 4-[(1R)-1-hydroxy-2-[(propan-2-yl)amino]ethyl]benzene-1,2-diol
• IUPAC Traditional name: (-)-isoproterenol; D-tartaric acid
• Synonyms: (-)-Isoproterenol (+)-bitartrate salt; (-)-异丙去甲肾上腺素 (+)-酒石酸氢盐; (-)-异丙肾上腺素 (+)-酒石酸氢盐

Database IDs

• CAS Number: 54750-10-6
• MDL Number: MFCD00069361
• PubChem SID: 24277773; 162226089
• PubChem CID: 11957571

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: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥50 mg/mL, clear, colorless to faintly yellow
• Apperance: white to off-white powder

Safety Information

• 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

Pharmacology Properties

• Gene Information: human ... ADRB1(153), ADRB2(154), ADRB3(155)

DETAILS

Sigma Aldrich - I2760

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
β-肾上腺素受体激动剂；增加细胞溶质 cAMP。
包装
1 g in ampule
100, 500 mg in ampule