{1-[(methylamino)methyl]cyclobutyl}methanol

• ChemBase ID: 38111
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1CCC1(CO)CNC
• Canonical SMILES: OCC1(CCC1)CNC
• InChI: InChI=1S/C7H15NO/c1-8-5-7(6-9)3-2-4-7/h8-9H,2-6H2,1H3
• InChIKey: PFLUXSYXRSXOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(methylamino)methyl]cyclobutyl}methanol
• IUPAC Traditional name: {1-[(methylamino)methyl]cyclobutyl}methanol
• Synonyms: {1-[(Methylamino)methyl]cyclobutyl}methanol; (1-[(Methylamino)methyl]cyclobutyl)methanol

Database IDs

• CAS Number: 180205-31-6
• MDL Number: MFCD09864432
• PubChem SID: 161001418
• PubChem CID: 25220826

CALCULATED PROPERTIES

• Acid pKa: 15.071807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0894072
• LogD (pH = 7.4): -2.3856316
• Log P: 0.12949716
• Molar Refractivity: 37.4092 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H15NO

DETAILS

Sigma Aldrich - CBR00297

Other Notes
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Legal Information
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