(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methanamine

• ChemBase ID: 260844
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1c(noc1CN)C1CC1
• Canonical SMILES: NCc1onc(n1)C1CC1
• InChI: InChI=1S/C6H9N3O/c7-3-5-8-6(9-10-5)4-1-2-4/h4H,1-3,7H2
• InChIKey: QIKHXVOOIAHGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyclopropyl-1,2,4-oxadiazol-5-yl)methanamine
• IUPAC Traditional name: (3-cyclopropyl-1,2,4-oxadiazol-5-yl)methanamine
• Synonyms: (3-cyclopropyl-1,2,4-oxadiazol-5-yl)methanamine; 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methanamine

Database IDs

• CAS Number: 428507-31-7
• MDL Number: MFCD11118882
• PubChem SID: 164316754
• PubChem CID: 20729516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2987089
• LogD (pH = 7.4): 0.13673386
• Log P: 0.31934363
• Molar Refractivity: 36.4981 cm^3
• Polarizability: 13.566991 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.841

Product Information

• Purity: 95%