2-(1,2-oxazinan-2-yl)ethan-1-amine dihydrate dihydrochloride

• ChemBase ID: 55743
• Molecular Formular: C6H20Cl2N2O3
• Molecular Mass: 239.1406
• Monoisotopic Mass: 238.08509787
• SMILES: C1ON(CCC1)CCN.Cl.Cl.O.O
• Canonical SMILES: NCCN1CCCCO1.O.O.Cl.Cl
• InChI: InChI=1S/C6H14N2O.2ClH.2H2O/c7-3-5-8-4-1-2-6-9-8;;;;/h1-7H2;2*1H;2*1H2
• InChIKey: FVHRQBJSMZAZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazinan-2-yl)ethan-1-amine dihydrate dihydrochloride
• IUPAC Traditional name: 2-(1,2-oxazinan-2-yl)ethanamine dihydrate dihydrochloride
• Synonyms: [2-(1,2-Oxazinan-2-yl)ethyl]amine dihydrochloride dihydrate

Database IDs

• MDL Number: MFCD19103322
• PubChem SID: 162060506
• PubChem CID: 56773728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.552284
• LogD (pH = 7.4): -2.460751
• Log P: -0.58795184
• Molar Refractivity: 36.4311 cm^3
• Polarizability: 14.7968 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false