5-(aminomethyl)pyrrolidin-3-ol

• ChemBase ID: 244546
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: N1C(CC(C1)O)CN
• Canonical SMILES: NCC1CC(CN1)O
• InChI: InChI=1S/C5H12N2O/c6-2-4-1-5(8)3-7-4/h4-5,7-8H,1-3,6H2
• InChIKey: VPKJBJVGUAQJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 5-(aminomethyl)pyrrolidin-3-ol
• Synonyms: 5-(aminomethyl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD21681858
• PubChem SID: 164300456
• PubChem CID: 21461255

CALCULATED PROPERTIES

• Acid pKa: 14.844921
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.391584
• LogD (pH = 7.4): -4.516026
• Log P: -1.6719954
• Molar Refractivity: 31.1723 cm^3
• Polarizability: 12.88451 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.533

Product Information

• Purity: 95%