(1S)-1,2,3,4-tetrahydronaphthalene-1,5-diol

• ChemBase ID: 281824
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c12c([C@@H](O)CCC2)cccc1O
• Canonical SMILES: O[C@H]1CCCc2c1cccc2O
• InChI: InChI=1S/C10H12O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,10-12H,2,4,6H2/t10-/m0/s1
• InChIKey: MYIDTCFDQGAVFL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1,2,3,4-tetrahydronaphthalene-1,5-diol
• IUPAC Traditional name: (1S)-1,2,3,4-tetrahydronaphthalene-1,5-diol
• Synonyms: (1S)-1,2,3,4-tetrahydronaphthalene-1,5-diol

Database IDs

• MDL Number: MFCD14705981
• PubChem SID: 180667355
• PubChem CID: 7058001

CALCULATED PROPERTIES

• Acid pKa: 9.674296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8910947
• LogD (pH = 7.4): 1.8888334
• Log P: 1.8911237
• Molar Refractivity: 47.0366 cm^3
• Polarizability: 18.103456 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%