2-(propan-2-yl)-1,3-benzoxazol-5-amine

• ChemBase ID: 256291
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c(oc2c1cc(N)cc2)C(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C10H12N2O/c1-6(2)10-12-8-5-7(11)3-4-9(8)13-10/h3-6H,11H2,1-2H3
• InChIKey: WFRDNWDYUJHLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-isopropyl-1,3-benzoxazol-5-amine
• Synonyms: 2-isopropyl-1,3-benzoxazol-5-amine

Database IDs

• CAS Number: 1016776-39-8
• MDL Number: MFCD09934235
• PubChem SID: 164312201
• PubChem CID: 24695642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8563265
• LogD (pH = 7.4): 1.8575112
• Log P: 1.8575263
• Molar Refractivity: 51.0656 cm^3
• Polarizability: 20.411535 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%