1,4-dioxan-2-ylmethanamine

• ChemBase ID: 11448
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: O1C(COCC1)CN
• Canonical SMILES: NCC1COCCO1
• InChI: InChI=1S/C5H11NO2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2
• InChIKey: PREOONMJIVUPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxan-2-ylmethanamine; (1,4-dioxan-2-yl)methanamine
• IUPAC Traditional name: 1,4-dioxan-2-ylmethanamine
• Synonyms: C-[1,4]Dioxan-2-yl-methylamine; (1,4-dioxan-2-ylmethyl)amine; 1,4-dioxan-2-ylmethanamine; (1,4-Dioxan-2-yl)methanamine

Database IDs

• CAS Number: 88277-83-2
• MDL Number: MFCD01994527
• PubChem SID: 160974755
• PubChem CID: 3748064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8104196
• LogD (pH = 7.4): -2.807789
• Log P: -0.83116776
• Molar Refractivity: 29.707 cm^3
• Polarizability: 12.143482 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.005

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%