3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol

• ChemBase ID: 93009
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC[C@@](c2cc(ccc2)O)(C)[C@H](C1)C
• Canonical SMILES: Oc1cccc(c1)[C@@]1(C)CCNC[C@@H]1C
• InChI: InChI=1S/C13H19NO/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,13-/m0/s1
• InChIKey: HXZDAOSDNCHKFE-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol
• IUPAC Traditional name: 3-[(3R,4S)-3,4-dimethylpiperidin-4-yl]phenol
• Synonyms: (+)-(3R,4S)-3,4-Dimethyl-4-(3-hydroxyphenyl)piperidine

Database IDs

• CAS Number: 145678-87-1
• MDL Number: MFCD06659961
• PubChem SID: 162079707
• PubChem CID: 18637268

CALCULATED PROPERTIES

• Acid pKa: 9.78171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7846997
• LogD (pH = 7.4): -0.17248765
• Log P: 1.801155
• Molar Refractivity: 62.4066 cm^3
• Polarizability: 24.560488 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant