(1S)-N-[(2S)-3-(2-ethylphenoxy)-2-hydroxypropyl]-1,2,3,4-tetrahydronaphthalen-1-amine; oxalic acid

• ChemBase ID: 153229
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: CCc1ccccc1OC[C@H](CN[C@H]1CCCc2c1cccc2)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCc1ccccc1OC[C@H](CN[C@H]1CCCc2c1cccc2)O
• InChI: InChI=1S/C21H27NO2.C2H2O4/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20;3-1(4)2(5)6/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3;(H,3,4)(H,5,6)/t18-,20-;/m0./s1
• InChIKey: XTBQNQMNFXNGLR-MKSBGGEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-[(2S)-3-(2-ethylphenoxy)-2-hydroxypropyl]-1,2,3,4-tetrahydronaphthalen-1-amine; oxalic acid
• IUPAC Traditional name: (1S)-N-[(2S)-3-(2-ethylphenoxy)-2-hydroxypropyl]-1,2,3,4-tetrahydronaphthalen-1-amine; oxalic acid
• Synonyms: 3-(2-Ethylphenoxy)-1-[[(1S)-1,2,3,4-tetrahydronaphth-1-yl]amino]-(2S)-2-propanol oxalate salt; SR 59230A

Database IDs

• CAS Number: 174689-39-5
• MDL Number: MFCD00940163
• PubChem SID: 24278715; 162247368
• PubChem CID: 9888075

CALCULATED PROPERTIES

• Acid pKa: 14.087072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3799058
• LogD (pH = 7.4): 2.7011113
• Log P: 4.492092
• Molar Refractivity: 97.6447 cm^3
• Polarizability: 38.46044 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: insoluble
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRB3(155)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H27NO2 · C2H2O4

DETAILS

Sigma Aldrich - S8688

Biochem/physiol Actions
SR 59230A is a β3-adrenoceptor antagonist.