2-butyl-1,3-benzoxazol-4-amine

• ChemBase ID: 40198
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1c2c(oc1CCCC)cccc2N
• Canonical SMILES: CCCCc1oc2c(n1)c(N)ccc2
• InChI: InChI=1S/C11H14N2O/c1-2-3-7-10-13-11-8(12)5-4-6-9(11)14-10/h4-6H,2-3,7,12H2,1H3
• InChIKey: PKVTUWRAAMTHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1,3-benzoxazol-4-amine
• IUPAC Traditional name: 2-butyl-1,3-benzoxazol-4-amine
• Synonyms: 2-Butyl-1,3-benzoxazol-4-amine; 2-(But-1-yl)-1,3-benzoxazol-4-amine; 4-Amino-2-(but-1-yl)-1,3-benzoxazole

Database IDs

• CAS Number: 886361-02-0
• MDL Number: MFCD08276941
• PubChem SID: 162044961
• PubChem CID: 18525966

CALCULATED PROPERTIES

• Acid pKa: 18.3514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2035885
• LogD (pH = 7.4): 2.2036762
• Log P: 2.2036774
• Molar Refractivity: 55.6931 cm^3
• Polarizability: 22.26182 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%