6-chloro-5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole

• ChemBase ID: 33127
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n1c(oc2c1cc(c(c2)Cl)C)C1CCNCC1
• Canonical SMILES: Clc1cc2oc(nc2cc1C)C1CCNCC1
• InChI: InChI=1S/C13H15ClN2O/c1-8-6-11-12(7-10(8)14)17-13(16-11)9-2-4-15-5-3-9/h6-7,9,15H,2-5H2,1H3
• InChIKey: KUIHYDOXRHAQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-5-methyl-2-(piperidin-4-yl)-1,3-benzoxazole
• Synonyms: 6-Chloro-5-methyl-2-piperidin-4-yl-1,3-benzoxazole

Database IDs

• CAS Number: 1035840-69-7
• MDL Number: MFCD09701652
• PubChem SID: 160996434
• PubChem CID: 25219077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5420413
• LogD (pH = 7.4): 0.31636608
• Log P: 2.663974
• Molar Refractivity: 67.4414 cm^3
• Polarizability: 27.378998 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false