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

• ChemBase ID: 21861
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(CCCCO)CCCC1
• Canonical SMILES: OCCCCN1CCCC1
• InChI: InChI=1S/C8H17NO/c10-8-4-3-7-9-5-1-2-6-9/h10H,1-8H2
• InChIKey: ONQHKOLMQDHHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)butan-1-ol
• Synonyms: 4-pyrrolidin-1-ylbutan-1-ol; 4-(pyrrolidin-1-yl)butan-1-ol; 4-(1-Pyrrolidinyl)-1-butanol

Database IDs

• CAS Number: 93264-47-2
• MDL Number: MFCD03211288
• PubChem SID: 160985168
• PubChem CID: 13171952

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.958587
• LogD (pH = 7.4): -1.9162561
• Log P: 0.48318732
• Molar Refractivity: 43.3314 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.422

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%