[(3R,4R)-4-methylpyrrolidin-3-yl]methanol

• ChemBase ID: 288649
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C[C@H]1CNC[C@@H]1CO
• Canonical SMILES: C[C@H]1CNC[C@@H]1CO
• InChI: InChI=1S/C6H13NO/c1-5-2-7-3-6(5)4-8/h5-8H,2-4H2,1H3/t5-,6+/m0/s1
• InChIKey: YOUDCFZQKXTNCC-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-methylpyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-methylpyrrolidin-3-yl]methanol
• Synonyms: (trans-4-Methylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 945723-36-4
• MDL Number: MFCD10001415
• PubChem SID: 180674180
• PubChem CID: 46835700

CALCULATED PROPERTIES

• Acid pKa: 15.421456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.691994
• LogD (pH = 7.4): -3.5423348
• Log P: -0.45225725
• Molar Refractivity: 33.0075 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%