dimethyl({2-[1-(2H5)phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine

• ChemBase ID: 135887
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1ccc(cc1)C(C)(c1ccccn1)OCCN(C)C
• Canonical SMILES: CN(CCOC(c1ccccn1)(c1ccccc1)C)C
• InChI: InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
• InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[1-(^2H₅)phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[1-(^2H₅)phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine
• Synonyms: Doxylaminephenyl-d5; Doxylamine-d5; 多西拉敏苯基-d5; 多西拉敏-d5

Database IDs

• CAS Number: 1173020-59-1
• MDL Number: MFCD08702950
• PubChem SID: 162230158
• PubChem CID: 46781433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16813163
• LogD (pH = 7.4): 1.4848965
• Log P: 2.9619422
• Molar Refractivity: 82.2373 cm^3
• Polarizability: 32.338932 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-141 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 275.32 by atom % calculation
• Empirical Formula (Hill Notation): C17D5H17N2O

DETAILS

Sigma Aldrich - 651176

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.