2-butyl-1,3-benzoxazol-6-amine

• ChemBase ID: 42268
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1c(oc2c1ccc(c2)N)CCCC
• Canonical SMILES: CCCCc1nc2c(o1)cc(cc2)N
• InChI: InChI=1S/C11H14N2O/c1-2-3-4-11-13-9-6-5-8(12)7-10(9)14-11/h5-7H,2-4,12H2,1H3
• InChIKey: LXMNTBLNJHTWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-butyl-1,3-benzoxazol-6-amine
• Synonyms: 2-(But-1-yl)-1,3-benzoxazol-6-amine; 6-Amino-2-(but-1-yl)-1,3-benzoxazole; 2-Butyl-1,3-benzoxazol-6-amine

Database IDs

• CAS Number: 875850-00-3
• MDL Number: MFCD06659586
• PubChem SID: 162047031
• PubChem CID: 2764341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2030478
• LogD (pH = 7.4): 2.2036695
• Log P: 2.2036774
• Molar Refractivity: 55.6931 cm^3
• Polarizability: 22.257032 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

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

Product Information

• Purity: > 95%; >95%