1-(4-amino-1H-pyrazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 270746
• Molecular Formular: C10H18N4O2
• Molecular Mass: 226.27552
• Monoisotopic Mass: 226.14297584
• SMILES: n1(ncc(c1)N)CC(CN1CCOCC1)O
• Canonical SMILES: OC(Cn1ncc(c1)N)CN1CCOCC1
• InChI: InChI=1S/C10H18N4O2/c11-9-5-12-14(6-9)8-10(15)7-13-1-3-16-4-2-13/h5-6,10,15H,1-4,7-8,11H2
• InChIKey: YDSQVTBHLYJPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1H-pyrazol-1-yl)-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(4-aminopyrazol-1-yl)-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(4-amino-1H-pyrazol-1-yl)-3-(morpholin-4-yl)propan-2-ol

Database IDs

• MDL Number: MFCD11654972
• PubChem SID: 164326656
• PubChem CID: 43175673

CALCULATED PROPERTIES

• Acid pKa: 14.364877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7646158
• LogD (pH = 7.4): -1.4027196
• Log P: -1.258011
• Molar Refractivity: 72.7179 cm^3
• Polarizability: 23.23179 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.084

Product Information

• Purity: 95%