(2-methyl-1,3-dioxolan-2-yl)methanamine

• ChemBase ID: 241854
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C1(OCCO1)(CN)C
• Canonical SMILES: NCC1(C)OCCO1
• InChI: InChI=1S/C5H11NO2/c1-5(4-6)7-2-3-8-5/h2-4,6H2,1H3
• InChIKey: BVVSUFVLGBJYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3289-19-8
• MDL Number: MFCD10698199
• PubChem SID: 164297764
• PubChem CID: 12434663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1564665
• LogD (pH = 7.4): -1.7078605
• Log P: -0.31699404
• Molar Refractivity: 29.7962 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): -0.19

Product Information

• Purity: 95%; 98%