4-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl]phenol hydrate hydrochloride

• ChemBase ID: 134097
• Molecular Formular: C22H32ClNO3
• Molecular Mass: 393.94738
• Monoisotopic Mass: 393.20707157
• SMILES: C[C@@H](CN1CCC(CC1)Cc1ccccc1)[C@H](c1ccc(cc1)O)O.O.Cl
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)CN1CCC(CC1)Cc1ccccc1.O.Cl
• InChI: InChI=1S/C22H29NO2.ClH.H2O/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18;;/h2-10,17,19,22,24-25H,11-16H2,1H3;1H;1H2/t17-,22+;;/m0../s1
• InChIKey: FEINQVNMUYISNW-HVDCVHHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl]phenol hydrate hydrochloride
• IUPAC Traditional name: 4-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]-1-hydroxypropyl]phenol hydrate hydrochloride
• Synonyms: [R-(R*,S*)]-α-(4-Hydroxyphenyl)-β-methyl-4-(phenylmethyl)-1-piperidinepropanol hydrochloride hydrate; Ro 25-6981 hydrochloride hydrate

Database IDs

• CAS Number: 919289-58-0(anhydrous)
• PubChem SID: 162228374; 24278680
• PubChem CID: 71308760

CALCULATED PROPERTIES

• Acid pKa: 9.111271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8371257
• LogD (pH = 7.4): 2.0728405
• Log P: 3.437015
• Molar Refractivity: 103.2125 cm^3
• Polarizability: 40.30962 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GRIN2B(2904)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - R7150

Biochem/physiol Actions
Potent and selective antagonist of NMDA glutamate receptors containing the NR2B subunit.