3-(pyrrolidin-1-yl)butan-1-ol

• ChemBase ID: 58979
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(C(CCO)C)CCCC1
• Canonical SMILES: OCCC(N1CCCC1)C
• InChI: InChI=1S/C8H17NO/c1-8(4-7-10)9-5-2-3-6-9/h8,10H,2-7H2,1H3
• InChIKey: FKCMGWYAPOCAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)butan-1-ol
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)butan-1-ol
• Synonyms: 3-Pyrrolidin-1-ylbutan-1-ol; 3-(1-pyrrolidinyl)-1-butanol

Database IDs

• CAS Number: 158261-95-1
• MDL Number: MFCD09864547
• PubChem SID: 162063742
• PubChem CID: 10012019

CALCULATED PROPERTIES

• Acid pKa: 15.924634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0865972
• LogD (pH = 7.4): -2.2652829
• Log P: 0.38239968
• Molar Refractivity: 43.1056 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false