7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 125536
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: CCCN(CCC)C1CCc2ccc(O)cc2C1
• Canonical SMILES: CCCN(C1CCc2c(C1)cc(cc2)O)CCC
• InChI: InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3
• InChIKey: BLYMJBIZMIGWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Systematic name: 7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 7-OH-dpat
• Synonyms: 7-OH-DPAT

Database IDs

• CAS Number: 74938-11-7
• PubChem SID: 162219886
• PubChem CID: 1219
• CHEMBL: 285755
• Chemspider ID: 1182
• MeSH Name: 7-Hydroxy-2-N,N-dipropylaminotetralin
• Wikipedia Title: 7-OH-DPAT

CALCULATED PROPERTIES

• Acid pKa: 10.027427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71101534
• LogD (pH = 7.4): 1.1492963
• Log P: 3.2832425
• Molar Refractivity: 77.4626 cm^3
• Polarizability: 30.018217 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.653
• pKa: 10.389
• pKb: 3.608