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

• ChemBase ID: 103227
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: CN(C)CCOC(C)(c1ccccc1)c1ncccc1.OC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)O.CN(CCOC(c1ccccn1)(c1ccccc1)C)C
• InChI: InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: KBAUFVUYFNWQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanedioic acid; dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine
• IUPAC Traditional name: doxylamine; succinic acid
• Synonyms: N,N-Dimethyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethenamine succinate; DOXYLAMINE SUCCINATE; Doxylamine succinate salt

Database IDs

• CAS Number: 562-10-7
• EC Number: 209-228-7
• MDL Number: MFCD00056168
• PubChem SID: 162091275; 24278368
• PubChem CID: 11224

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: 32.315342 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: US9275000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Target: Others
• Gene Information: human ... HRH1(3269)

Product Information

• Salt Data: Succinate

DETAILS

MP Biomedicals - 02151017

mp 103-108°C
White to light yellow crystals

Sigma Aldrich - D3775

Biochem/physiol Actions
H1 histamine receptor antagonist; hypnotic.