(3S)-1-methylpyrrolidin-3-ol

• ChemBase ID: 812627
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1(C[C@H](CC1)O)C
• Canonical SMILES: CN1CC[C@@H](C1)O
• InChI: InChI=1S/C5H11NO/c1-6-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
• InChIKey: FLVFPAIGVBQGET-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-methylpyrrolidin-3-ol
• Synonyms: (S)-(+)-1-METHYL-3-PYRROLIDINOL

Database IDs

• CAS Number: 104641-59-0

CALCULATED PROPERTIES

• Acid pKa: 14.847978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8714778
• LogD (pH = 7.4): -2.432706
• Log P: -0.5517307
• Molar Refractivity: 28.847 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%