[1-(2-methoxyethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 21511
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: N1(CC(CC1)CO)CCOC
• Canonical SMILES: COCCN1CCC(C1)CO
• InChI: InChI=1S/C8H17NO2/c1-11-5-4-9-3-2-8(6-9)7-10/h8,10H,2-7H2,1H3
• InChIKey: ZVBJMUVVMBASLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxyethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-methoxyethyl)pyrrolidin-3-yl]methanol
• Synonyms: [1-(2-Methoxyethyl)pyrrolidin-3-yl]methanol; [1-(2-Methoxyethyl)-3-pyrrolidinyl]methanol; [1-(2-methoxyethyl)pyrrolidin-3-yl]methanol

Database IDs

• CAS Number: 90227-42-2
• MDL Number: MFCD00085679
• PubChem SID: 160984818
• PubChem CID: 268108

CALCULATED PROPERTIES

• Acid pKa: 15.429269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.796178
• LogD (pH = 7.4): -2.348941
• Log P: -0.48115763
• Molar Refractivity: 44.8741 cm^3
• Polarizability: 17.57783 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H17NO2

DETAILS

Sigma Aldrich - CBR00321

Other Notes
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Legal Information
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