4-[(S)-hydroxy(2R)-piperidin-2-ylmethyl]benzene-1,2-diol

• ChemBase ID: 129281
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: O[C@@H](c1ccc(O)c(O)c1)[C@@H]1NCCCC1
• Canonical SMILES: O[C@@H](c1ccc(c(c1)O)O)[C@H]1CCCCN1
• InChI: InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m1/s1
• InChIKey: IYMMESGOJVNCKV-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(S)-hydroxy(2R)-piperidin-2-ylmethyl]benzene-1,2-diol
• IUPAC Traditional name: rimiterol
• Synonyms: Rimiterol

Database IDs

• CAS Number: 32953-89-2
• PubChem SID: 162223575
• PubChem CID: 36283
• ATC CODE: R03AC05
• Chemspider ID: 33366
• Unique Ingredient Identifier: 26GIW6ZLPH
• Wikipedia Title: Rimiterol

CALCULATED PROPERTIES

• Acid pKa: 9.739073
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.950089
• LogD (pH = 7.4): -0.776031
• Log P: 0.439356
• Molar Refractivity: 61.0425 cm^3
• Polarizability: 24.002546 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true