[2-(morpholine-4-sulfonyl)ethyl](pyridin-3-ylmethyl)amine dihydrochloride

• ChemBase ID: 55488
• Molecular Formular: C12H21Cl2N3O3S
• Molecular Mass: 358.28444
• Monoisotopic Mass: 357.06806791
• SMILES: S(=O)(=O)(N1CCOCC1)CCNCc1cnccc1.Cl.Cl
• Canonical SMILES: O=S(=O)(N1CCOCC1)CCNCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H19N3O3S.2ClH/c16-19(17,15-5-7-18-8-6-15)9-4-14-11-12-2-1-3-13-10-12;;/h1-3,10,14H,4-9,11H2;2*1H
• InChIKey: BIVSFJZOIYKXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholine-4-sulfonyl)ethyl](pyridin-3-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: [2-(morpholine-4-sulfonyl)ethyl](pyridin-3-ylmethyl)amine dihydrochloride
• Synonyms: [2-(Morpholin-4-ylsulfonyl)ethyl](pyridin-3-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD18071425
• PubChem SID: 162060251
• PubChem CID: 56773593

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3556027
• LogD (pH = 7.4): -1.6293151
• Log P: -1.0118114
• Molar Refractivity: 72.2387 cm^3
• Polarizability: 29.156185 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false