[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase ID: 117866
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: c1(nc(on1)CN)c1ncccn1
• Canonical SMILES: NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C7H7N5O/c8-4-5-11-7(12-13-5)6-9-2-1-3-10-6/h1-3H,4,8H2
• InChIKey: XIHCCFHPOUDIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: [(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride; 1-[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methanamine

Database IDs

• CAS Number: 1123169-51-6
• MDL Number: MFCD16661140; MFCD12036125
• PubChem SID: 162089646
• PubChem CID: 37134640

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3718135
• LogD (pH = 7.4): 0.04687867
• Log P: 0.22034088
• Molar Refractivity: 66.8248 cm^3
• Polarizability: 16.715164 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.314

Product Information

• Purity: 95+%
• Salt Data: HCl