(1S,2R)-2-(octylamino)-1-[4-(propan-2-ylsulfanyl)phenyl]propan-1-ol

• ChemBase ID: 130759
• Molecular Formular: C20H35NOS
• Molecular Mass: 337.563
• Monoisotopic Mass: 337.24393575
• SMILES: CCCCCCCCN[C@H](C)[C@H](c1ccc(cc1)SC(C)C)O
• Canonical SMILES: CCCCCCCCN[C@@H]([C@H](c1ccc(cc1)SC(C)C)O)C
• InChI: InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1
• InChIKey: BFCDFTHTSVTWOG-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-(octylamino)-1-[4-(propan-2-ylsulfanyl)phenyl]propan-1-ol
• IUPAC Traditional name: (1S,2R)-1-[4-(isopropylsulfanyl)phenyl]-2-(octylamino)propan-1-ol
• Synonyms: Suloctidil; 舒洛地尔

Database IDs

• CAS Number: 54767-75-8
• EC Number: 259-332-1
• MDL Number: MFCD00238751
• PubChem SID: 24899837; 162225037
• PubChem CID: 657255

CALCULATED PROPERTIES

• Acid pKa: 13.866875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.411912
• LogD (pH = 7.4): 3.3068688
• Log P: 5.614053
• Molar Refractivity: 103.9896 cm^3
• Polarizability: 41.344517 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DO8910000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis