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

• ChemBase ID: 247237
• Molecular Formular: C11H16Cl2N2O
• Molecular Mass: 263.16354
• Monoisotopic Mass: 262.0639685
• SMILES: n1c(oc2c1cc(NC)cc2)C(C)C.Cl.Cl
• Canonical SMILES: CNc1ccc2c(c1)nc(o2)C(C)C.Cl.Cl
• InChI: InChI=1S/C11H14N2O.2ClH/c1-7(2)11-13-9-6-8(12-3)4-5-10(9)14-11;;/h4-7,12H,1-3H3;2*1H
• InChIKey: JILPRMQBNLVBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303147
• PubChem CID: 71758175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1533709
• LogD (pH = 7.4): 2.159156
• Log P: 2.1592305
• Molar Refractivity: 56.559 cm^3
• Polarizability: 22.256489 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%