(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine hydrochloride

• ChemBase ID: 237968
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C1(OC(CO1)CN)(C)C.Cl
• Canonical SMILES: NCC1COC(O1)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2)8-4-5(3-7)9-6;/h5H,3-4,7H2,1-2H3;1H
• InChIKey: UJBLPIIKAPQKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxolan-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (2,2-dimethyl-1,3-dioxolan-4-yl)methanamine hydrochloride
• Synonyms: (2,2-dimethyl-1,3-dioxolan-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22375314
• PubChem SID: 164293878
• PubChem CID: 21466688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2222476
• LogD (pH = 7.4): -2.2164242
• Log P: -0.2434712
• Molar Refractivity: 34.3806 cm^3
• Polarizability: 13.976185 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%