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

• ChemBase ID: 260192
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: N1(CC(O)CN)CCCC1
• Canonical SMILES: NCC(CN1CCCC1)O
• InChI: InChI=1S/C7H16N2O/c8-5-7(10)6-9-3-1-2-4-9/h7,10H,1-6,8H2
• InChIKey: DEORKGOOAYZFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39849-47-3
• MDL Number: MFCD09729922
• PubChem SID: 164316102
• PubChem CID: 12174993

CALCULATED PROPERTIES

• Acid pKa: 14.53346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.6901236
• LogD (pH = 7.4): -4.2277236
• Log P: -0.8313518
• Molar Refractivity: 41.4414 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%