(3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid

• ChemBase ID: 153195
• Molecular Formular: C30H35NO6
• Molecular Mass: 505.602
• Monoisotopic Mass: 505.24643785
• SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OCCN1CCC[C@@H](C1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)OC)OCCN1CCC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
• InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-{2-[tris(4-methoxyphenyl)methoxy]ethyl}piperidine-3-carboxylic acid
• Synonyms: (S)-1-[2-[Tris(4-methoxyphenyl)methoxy]ethyl]-3-piperidinecarboxylic acid; (S)-SNAP-5114

Database IDs

• CAS Number: 157604-55-2
• MDL Number: MFCD06411702
• PubChem SID: 162247334
• PubChem CID: 10458835

CALCULATED PROPERTIES

• Acid pKa: 3.1053193
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3247736
• LogD (pH = 7.4): 2.3180747
• Log P: 2.3255377
• Molar Refractivity: 143.6993 cm^3
• Polarizability: 55.62233 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL; H2O: insoluble
• Apperance: white solid

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
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H35NO6

DETAILS

Sigma Aldrich - S1069

Biochem/physiol Actions
GABA transport inhibitor, showing selectivity for GAT-3 and GAT-2.