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

• ChemBase ID: 38168
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1CC1(CO)CNC
• Canonical SMILES: OCC1(CC1)CNC
• InChI: InChI=1S/C6H13NO/c1-7-4-6(5-8)2-3-6/h7-8H,2-5H2,1H3
• InChIKey: JDQZUWZHXPZFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959238-63-2
• MDL Number: MFCD09864431
• PubChem SID: 161001475
• PubChem CID: 25220857

CALCULATED PROPERTIES

• Acid pKa: 15.071747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5298333
• LogD (pH = 7.4): -2.7695847
• Log P: -0.3150715
• Molar Refractivity: 32.8082 cm^3
• Polarizability: 13.196873 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): C6H13NO

DETAILS

Sigma Aldrich - CBR00296

Other Notes
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Legal Information
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