6-(piperazine-1-carbonyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 276213
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1c(oc2c1ccc(C(=O)N1CCNCC1)c2)N
• Canonical SMILES: Nc1nc2c(o1)cc(cc2)C(=O)N1CCNCC1
• InChI: InChI=1S/C12H14N4O2/c13-12-15-9-2-1-8(7-10(9)18-12)11(17)16-5-3-14-4-6-16/h1-2,7,14H,3-6H2,(H2,13,15)
• InChIKey: CVQHKIDIDQIVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazine-1-carbonyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 6-(piperazine-1-carbonyl)-1,3-benzoxazol-2-amine
• Synonyms: 6-[(piperazin-1-yl)carbonyl]-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD19382082
• PubChem SID: 164332123
• PubChem CID: 54594064

CALCULATED PROPERTIES

• Acid pKa: 13.793616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3368936
• LogD (pH = 7.4): -0.62286943
• Log P: -0.06274647
• Molar Refractivity: 66.524 cm^3
• Polarizability: 25.962912 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.055

Product Information

• Purity: 95%