(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine hydrate dihydrochloride

• ChemBase ID: 154714
• Molecular Formular: C19H28Cl2N2O2
• Molecular Mass: 387.34382
• Monoisotopic Mass: 386.15278351
• SMILES: COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.O.Cl.Cl
• Canonical SMILES: COc1ccccc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.O.Cl.Cl
• InChI: InChI=1S/C19H24N2O.2ClH.H2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15;;;/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3;2*1H;1H2/t17-,19-;;;/m1.../s1
• InChIKey: KBQMYQWHOPCSMG-ONBPXQNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine hydrate dihydrochloride
• IUPAC Traditional name: (2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine hydrate dihydrochloride
• Synonyms: (2R,3R)-N-[(2-Methoxyphenyl)methyl]-2-phenyl-3-piperidinamine dihydrochloride hydrate; (-)-CP 99994 dihydrochloride hydrate; CP-100263 dihydrochloride hydrate

Database IDs

• MDL Number: MFCD18632542
• PubChem SID: 162248852
• PubChem CID: 71311950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57994485
• LogD (pH = 7.4): 1.5354838
• Log P: 3.2593248
• Molar Refractivity: 89.9876 cm^3
• Polarizability: 35.862873 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥5 mg/mL
• Apperance: white to off-white solid

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C19H24N2O·2HCl

DETAILS

Sigma Aldrich - PZ0136

Biochem/physiol Actions
CP-100263 is an NK-1 neurokinin receptor antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.