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

• ChemBase ID: 21510
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(CC(CC1)CO)C(C)C
• Canonical SMILES: OCC1CCN(C1)C(C)C
• InChI: InChI=1S/C8H17NO/c1-7(2)9-4-3-8(5-9)6-10/h7-8,10H,3-6H2,1-2H3
• InChIKey: AAHDGWGNYJVYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: (1-isopropylpyrrolidin-3-yl)methanol
• Synonyms: (1-Isopropylpyrrolidin-3-yl)methanol; (1-isopropylpyrrolidin-3-yl)methanol; (1-Isopropyl-3-pyrrolidinyl)methanol

Database IDs

• CAS Number: 2148-53-0
• MDL Number: MFCD08361791
• PubChem SID: 160984817
• PubChem CID: 16641305

CALCULATED PROPERTIES

• Acid pKa: 15.429258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1286807
• LogD (pH = 7.4): -2.295351
• Log P: 0.33920085
• Molar Refractivity: 42.998 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H17NO

DETAILS

Sigma Aldrich - CBR00264

Other Notes
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Legal Information
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