2-amino-5-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanenitrile

• ChemBase ID: 273120
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(oc2c1cccc2)SCCCC(C#N)(N)C
• Canonical SMILES: N#CC(CCCSc1nc2c(o1)cccc2)(N)C
• InChI: InChI=1S/C13H15N3OS/c1-13(15,9-14)7-4-8-18-12-16-10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-8,15H2,1H3
• InChIKey: BODYCWBRYRWOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanenitrile
• IUPAC Traditional name: 2-amino-5-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanenitrile
• Synonyms: 2-amino-5-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanenitrile

Database IDs

• MDL Number: MFCD15452625
• PubChem SID: 164329030
• PubChem CID: 54592753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0375154
• LogD (pH = 7.4): 2.3583424
• Log P: 2.4895475
• Molar Refractivity: 71.9868 cm^3
• Polarizability: 29.32843 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%