3-methylpyrrolidin-3-ol hydrochloride

• ChemBase ID: 63302
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: C1C(CCN1)(O)C.Cl
• Canonical SMILES: CC1(O)CNCC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-5(7)2-3-6-4-5;/h6-7H,2-4H2,1H3;1H
• InChIKey: ZDVCDFWGMDLBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 3-methylpyrrolidin-3-ol hydrochloride
• Synonyms: 3-Hydroxy-3-methylpyrrolidine hydrochloride; 3-Methylpyrrolidin-3-ol hydrochloride

Database IDs

• CAS Number: 921592-91-8
• MDL Number: MFCD13191768
• PubChem SID: 162029041
• PubChem CID: 53346559

CALCULATED PROPERTIES

• Acid pKa: 14.658919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.891597
• LogD (pH = 7.4): -3.6289854
• Log P: -0.6542019
• Molar Refractivity: 28.1905 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%