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

• ChemBase ID: 276211
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCCC1)cc2)N
• Canonical SMILES: Nc1nc2c(o1)cc(cc2)C(=O)N1CCCC1
• InChI: InChI=1S/C12H13N3O2/c13-12-14-9-4-3-8(7-10(9)17-12)11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H2,13,14)
• InChIKey: YXYMCUFQNKRALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 6-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-amine
• Synonyms: 6-(pyrrolidin-1-ylcarbonyl)-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD19382080
• PubChem SID: 164332121
• PubChem CID: 54594062

CALCULATED PROPERTIES

• Acid pKa: 13.793701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87884295
• LogD (pH = 7.4): 0.8789775
• Log P: 0.8789793
• Molar Refractivity: 63.3096 cm^3
• Polarizability: 24.434216 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.398

Product Information

• Purity: 95%