2-methyl-3-(pyrrolidin-1-yl)propan-1-ol

• ChemBase ID: 33366
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(CC(CO)C)CCCC1
• Canonical SMILES: OCC(CN1CCCC1)C
• InChI: InChI=1S/C8H17NO/c1-8(7-10)6-9-4-2-3-5-9/h8,10H,2-7H2,1H3
• InChIKey: DBVFKDFKCCLKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyrrolidin-1-yl)propan-1-ol
• IUPAC Traditional name: 2-methyl-3-(pyrrolidin-1-yl)propan-1-ol
• Synonyms: 2-Methyl-3-pyrrolidin-1-ylpropan-1-ol; 2-methyl-3-(1-pyrrolidinyl)-1-propanol; 2-Methyl-3-pyrrolidin-1-yl-propan-1-ol

Database IDs

• CAS Number: 873376-29-5
• MDL Number: MFCD08061224
• PubChem SID: 160996673
• PubChem CID: 25219176

CALCULATED PROPERTIES

• Acid pKa: 15.440298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0211697
• LogD (pH = 7.4): -2.1715837
• Log P: 0.44514823
• Molar Refractivity: 43.1032 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

Product Information

• Purity: 97%