2-cyclopropyl-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile hydrochloride

• ChemBase ID: 263215
• Molecular Formular: C11H15ClN4O
• Molecular Mass: 254.716
• Monoisotopic Mass: 254.0934388
• SMILES: c1(c(nc(o1)C1CC1)C#N)N1CCNCC1.Cl
• Canonical SMILES: N#Cc1nc(oc1N1CCNCC1)C1CC1.Cl
• InChI: InChI=1S/C11H14N4O.ClH/c12-7-9-11(15-5-3-13-4-6-15)16-10(14-9)8-1-2-8;/h8,13H,1-6H2;1H
• InChIKey: CLAQTCYJXHLXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile hydrochloride
• IUPAC Traditional name: 2-cyclopropyl-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile hydrochloride
• Synonyms: 2-cyclopropyl-5-(piperazin-1-yl)-1,3-oxazole-4-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD13196015
• PubChem SID: 164319125
• PubChem CID: 45792274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1655824
• LogD (pH = 7.4): -0.53802085
• Log P: 0.7213512
• Molar Refractivity: 58.3942 cm^3
• Polarizability: 22.200935 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%