(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

• ChemBase ID: 148575
• Molecular Formular: C15H24Cl2N2
• Molecular Mass: 303.27046
• Monoisotopic Mass: 302.13165414
• SMILES: C[C@@H](N[C@H]1[C@H]2CCN(C1)CC2)c1ccccc1.Cl.Cl
• Canonical SMILES: C[C@H](c1ccccc1)N[C@@H]1CN2CC[C@H]1CC2.Cl.Cl
• InChI: InChI=1S/C15H22N2.2ClH/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17;;/h2-6,12,14-16H,7-11H2,1H3;2*1H/t12-,15-;;/m1../s1
• InChIKey: BABMCKVVGDIUCA-DGPOFWGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
• Synonyms: (-)-N-(1(R)-Phenylethyl)-1-azabicyclo[2.2.2]octan-3(S)-amine dihydrochloride; (-)-N-(1(R)-苯乙基)-1-氮杂双环[2.2.2]辛基-3(S)-胺 二盐酸盐

Database IDs

• CAS Number: 128311-06-8
• MDL Number: MFCD10565648
• PubChem SID: 162242750; 24872254
• PubChem CID: 15616359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7628889
• LogD (pH = 7.4): -0.019679055
• Log P: 2.3238187
• Molar Refractivity: 71.6951 cm^3
• Polarizability: 28.5506 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 °C (dec.)(lit.)
• Optical Rotation: [α]22/D -2°, c = 2 in chloroform

Safety Information

• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H22N2 · 2HCl

DETAILS

Sigma Aldrich - 487244

Packaging
10 g in glass bottle