4-(propan-2-yl)-1,2,5-oxadiazol-3-amine

• ChemBase ID: 259676
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: c1(c(non1)N)C(C)C
• Canonical SMILES: CC(c1nonc1N)C
• InChI: InChI=1S/C5H9N3O/c1-3(2)4-5(6)8-9-7-4/h3H,1-2H3,(H2,6,8)
• InChIKey: SSGXKESODXWYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-isopropyl-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(propan-2-yl)-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD11184682
• PubChem SID: 164315586
• PubChem CID: 28890572

CALCULATED PROPERTIES

• Acid pKa: 14.356166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7025149
• LogD (pH = 7.4): 0.70251495
• Log P: 0.70251495
• Molar Refractivity: 35.2354 cm^3
• Polarizability: 12.086084 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 0.711

Product Information

• Purity: 95%